DOI: 10.1021/ct700134r. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

10.1021/ct700134r

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Gresh, N., Cisneros, G. A., Darden, T. A., & Piquemal, J.-P. (2007). Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and LigandâMacromolecule Complexes. A Bottom-Up Strategy. Journal of Chemical Theory and Computation, 3(6), 1960â1986.

Authors 4

Nohad Gresh (first)
G. Andrés Cisneros (additional)
Thomas A. Darden (additional)
Jean-Philip Piquemal (additional)

References 193 Referenced 321

10.1016/S0959-440X(00)00196-2 / Curr. Opin. Struct. Biol. by Halgren T. (2001)
{'key': 'ct700134rb00002/ct700134rb00002_1', 'first-page': '89', 'volume': '18', 'author': 'Rick S. W.', 'year': '2002', 'journal-title': 'J. Rev. Comput. Chem.'} / J. Rev. Comput. Chem. by Rick S. W. (2002)
10.1016/S0065-3233(03)66002-X / Adv. Protein Chem. by Ponder J. W. (2003)
10.1002/jcc.20082 / J. Comput. Chem. by McKerell J. (2004)
10.2174/138161206777585256 / Curr. Pharm. Des. by Gresh N. (2006)
10.1073/pnas.57.6.1663 / Proc. Natl. Acad. Sci. U.S.A. by Pullman B. (1967)
10.1002/qua.560020113 / Int. J. Quantum Chem. by Rein R. (1968)
10.1002/qua.560030502 / Int. J. Quantum Chem. by Claverie P. (1969)
10.1016/0022-2836(76)90311-9 / J. Mol. Biol. by Warshel A. (1976)
{'key': 'ct700134rb00007/ct700134rb00007_2', 'volume': '14', 'author': 'Lee F. S.', 'year': '1993', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Lee F. S. (1993)
10.1017/S0033583500005333 / Rev. Biophys. by Warshel A. (1984)
{'key': 'ct700134rb00008/ct700134rb00008_1', 'volume': '107', 'author': 'Ren P.', 'year': '2003', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Ren P. (2003)
10.1063/1.2234774 / J. Chem. Phys. by Piquemal J. P. (2006)
10.1007/BF00577135 / Theor. Chim Acta by Gresh N. (1984)
10.1063/1.472045 / J. Chem. Phys. by Day P. (1996)
10.1002/jcc.20520 / J. Comput. Chem. by Slipchenko L. V. (2007)
10.1080/00268978400100401 / Mol. Phys. by Price S. L. (1984)
10.1039/ft9928801755 / J. Chem. Soc., Faraday Soc. by Price S. L. (1992)
10.1021/jp972578+ / J. Phys. Chem. A by Millot C. J. (1998)
10.1002/jcc.1143 / J. Comput. Chem. by Mannfors B. (2001)
10.1002/jcc.10159 / J. Comput. Chem. by Hermida-Ramón J. M. (2003)
10.1063/1.1778131 / J. Chem. Phys. by Gagliardi L. (2004)
10.1002/jcc.20632 / J. Comput. Chem. by Soderhjelm P. (2007)
10.1002/jcc.10236 / J. Comput. Chem. by Angyan J. G. (2003)
10.1021/jp011511q / J. Phys. Chem. A by Popelier P. L. A. (2001)
10.1093/oso/9780198551683.001.0001 / Atoms in Molecules: a Quantum Theory by Bader R. F. W. (1990)
10.1002/jcc.20290 / J. Comput. Chem. by Case D. A. (2005)
10.1063/1.475202 / J. Chem. Phys. by Masella M. (1997)
10.1080/00268979809483136 / Mol. Phys. by Masella M. (1998)
10.1063/1.1579479 / J. Chem. Phys. by Cuniasse P. (2003)
10.1002/qua.560200204 / Int. J. Quantum Chem. by Langlet J. (1981)
10.1002/jcc.10063 / J. Comput. Chem by Derepas A. L. (2002)
10.1063/1.473820 / J. Chem Phys. by Dang L. X. (1997)
10.1021/j100161a070 / III J. Phys. Chem. by Rappé A. K. (1991)
10.1063/1.475886 / J. Chem. Phys. by Liu Y. P. (1998)
10.1063/1.478043 / J. Chem. Phys. by Banks J. L. (1999)
10.1063/1.1515773 / J. Chem. Phys. by Chelli R. (2002)
10.1063/1.1598191 / J. Chem. Phys. by Lamoureux G. (2003)
10.1063/1.1523915 / J. Chem. Phys. by Yu H. (2003)
10.1021/ct600180x / J. Chem. Theory Comput. by Harder E. (2006)
10.1016/0301-0104(81)85176-2 / Chem. Phys. by Thole B. T. (1981)
10.1021/jp980221f / J. Phys. Chem. A by van Duijnen P. T. (1998)
10.1063/1.1515773 / J. Chem. Phys. by Chelli R. (2002)
10.1021/jp072687g / J. Phys. Chem. A by Piquemal J. P. (2007)
10.1002/jcc.20574 / J. Comput. Chem. by Elking D. (2007)
10.1051/jcp/1997941365 / J. Chim.-Phys. Chim. Biol. by Gresh N. (1997)
10.1002/qua.560100211 / Int. J. Quantum Chem. by Kitaura K. (1976)
10.1016/0009-2614(87)80143-4 / Chem. Phys. Lett. by Stevens W. J. (1987)
10.1063/1.447215 / J. Chem. Phys. by Bagus P. S. (1984)
10.1063/1.462875 / J. Chem. Phys. by Bagus P. S. (1992)
10.1002/jcc.20242 / J. Comput. Chem. by Piquemal J.-P. (2005)
10.1021/cr00031a008 / Chem. Rev. by Jeziorski B. (1994)
10.1063/1.1558473 / J. Chem. Phys. by Langlet J. (2003)
10.1021/ja00168a043 / J. Am. Chem. Soc. by Faerman C. H. (1990)
10.1063/1.2173256 / J. Chem. Phys. by Piquemal J. P. (2006)
10.1063/1.2363374 / J. Chem. Phys. by Cisneros A. (2006)
10.1002/qua.560290110 / Int. J. Quantum Chem. by Gresh N. (1986)
10.1002/jcc.540160705 / J. Comput. Chem. by Gresh N. (1995)
(c) Gresh, N.; Leboeuf, M.; Salahub, D. R. InModelling the Hydrogen Bond; ACS Symposium Series 569; Smith, D. A., Ed.; 1994; p 82. (10.1021/bk-1994-0569.ch006)
10.1021/ja9742489 / J. Am. Chem. Soc. by Gresh N. (1999)
10.1002/jcc.20244 / J. Comput. Chem. by Gresh N. (2005)
10.1063/1.454705 / J. Chem Phys. by Vigné-Maeder F. (1988)
{'key': 'ct700134rb00030/ct700134rb00030_1', 'volume-title': 'University of Paris', 'author': 'Dreyfus M. Ph.D.', 'year': '1970'} / University of Paris by Dreyfus M. Ph.D. (1970)
(b) Claverie, P. Ph.D. Thesis, Paris, 1973, CNRS library number A.O. 8214.
{'key': 'ct700134rb00030/ct700134rb00030_3', 'first-page': '127', 'volume-title': 'Localization and Delocalization in Quantum Chemistry', 'author': 'Claverie'} / Localization and Delocalization in Quantum Chemistry by Claverie
10.1016/0022-5193(72)90156-7 / J. Theor. Biol. by Rein R. (1972)
10.1016/S0065-3276(08)60568-7 / Adv. Quantum Chem. by Rein R. (1973)
{'key': 'ct700134rb00032/ct700134rb00032_1', 'volume-title': 'Symp. 11', 'author': 'Gresh N.', 'year': '1979'} / Symp. 11 by Gresh N. (1979)
10.1016/0005-2736(80)90111-X / Biochim. Biophys. Acta by Gresh N. (1980)
10.1016/0005-2795(80)90300-1 / Biochim. Biophys. Acta by Gresh N. (1980)
10.1016/0005-2787(80)90132-X / Biochim. Biophys. Acta by Gresh N. (1980)
{'key': 'ct700134rb00036/ct700134rb00036_1', 'volume-title': 'Quantum Chem. Symp.', 'author': 'Gresh N.', 'year': '1981'} / Quantum Chem. Symp. by Gresh N. (1981)
10.1002/qua.560220405 / Int. J. Quantum Chem. by Gresh N. (1982)
{'key': 'ct700134rb00038/ct700134rb00038_1', 'volume-title': 'Quant. Biol. Symp.', 'author': 'Gresh N.', 'year': '1983'} / Quant. Biol. Symp. by Gresh N. (1983)
10.1021/jp035748t / J. Phys. Chem. A by Piquemal J.-P. (2003)
10.1021/ct7000182 / J. Chem. Theory Comput. by Piquemal J.-P. (2007)
10.1016/0009-2614(81)85452-8 / J. Chem. Phys. Lett. by Stone A. (1981)
10.1080/00268978500102891 / Mol. Phys. by Stone A. J. (1985)
10.1007/BF00551050 / Theor. Chim. Acta by Etchebest C. (1982)
10.1016/0009-2614(83)80208-5 / Chem. Phys. Lett. by Sokalski W. A. (1983)
10.1063/1.453600 / J. Chem. Phys. by Sokalski W. A. (1987)
10.1021/ja00350a004 / J. Am. Chem. Soc. by Karlstrom G. (1983)
10.1021/j100269a014 / J. Phys. Chem. by Andersson M. (1985)
10.1021/jp002747h / J. Phys. Chem. A by Gordon M. S. (2001)
10.1063/1.481370 / J. Chem. Phys. by Freitag M. A. (2003)
10.1002/jcc.540141112 / J. Comput. Chem. by Schmidt M. W. (1993)
10.1080/00268977000101531 / Mol. Phys. by Murrell J. N. (1970)
10.1021/j100362a023 / J. Phys. Chem. A by Garmer D. R. (1989)
{'key': 'ct700134rb00047/ct700134rb00047_1', 'first-page': '566', 'volume': '284', 'author': 'Murrell J. N.', 'year': '1966', 'journal-title': 'Proc. R. Soc. London, Ser. A'} / Proc. R. Soc. London, Ser. A by Murrell J. N. (1966)
10.1002/qua.560220118 / Int. J. Quantum Chem. by Gresh N. (1982)
10.1051/jcp/1991882399 / J. Chim.-Phys. Phys. Chim. Biol. by Creuzet S. (1991)
10.1007/BF00555018 / Theor. Chim. Acta by Gresh N. (1985)
10.1021/j100317a048 / J. Phys. Chem. by Langlet J. (1988)
10.1002/bip.360360609 / Biopolymers by Langlet J. (1995)
10.1021/j100659a011 / J. Phys. Chem. by Huron M.-J. (1972)
10.1021/j100611a018 / J. Phys. Chem. by Huron M.-J. (1974)
10.1021/j100885a043 / J. Phys. Chem. by Pierotti R. A. (1965)
10.1002/bip.360240809 / Biopolymers by Gresh N. (1985)
10.1093/nar/14.9.3799 / Nucleic Acids. Res. by Chen K.-X. (1986)
{'key': 'ct700134rb00053/ct700134rb00053_2', 'first-page': '279', 'volume': '30', 'author': 'Chen K.-X.', 'year': '1986', 'journal-title': 'Mol. Pharmacol.'} / Mol. Pharmacol. by Chen K.-X. (1986)
10.1093/nar/16.7.3061 / Nucleic Acids. Res. by Chen K.-X. (1988)
{'key': 'ct700134rb00053/ct700134rb00053_4', 'first-page': '251', 'volume': '35', 'author': 'Gresh N.', 'year': '1989', 'journal-title': 'Mol. Pharmacol.'} / Mol. Pharmacol. by Gresh N. (1989)
{'key': 'ct700134rb00054/ct700134rb00054_1', 'first-page': '355', 'volume': '29', 'author': 'Gresh N.', 'year': '1986', 'journal-title': 'Mol. Pharmacol.'} / Mol. Pharmacol. by Gresh N. (1986)
{'key': 'ct700134rb00054/ct700134rb00054_2', 'first-page': '617', 'volume': '31', 'author': 'Gresh N.', 'year': '1987', 'journal-title': 'Mol. Pharmacol.'} / Mol. Pharmacol. by Gresh N. (1987)
{'key': 'ct700134rb00055/ct700134rb00055_1', 'first-page': '405', 'volume': '10', 'author': 'Gresh N.', 'year': '1986', 'journal-title': 'New. J. Chem.'} / New. J. Chem. by Gresh N. (1986)
{'key': 'ct700134rb00055/ct700134rb00055_2', 'first-page': '61', 'volume': '11', 'author': 'Gresh N.', 'year': '1986', 'journal-title': 'New. J. Chem.'} / New. J. Chem. by Gresh N. (1986)
10.1002/(SICI)1097-0282(199702)41:2<145::AID-BIP3>3.0.CO;2-T / Biopolymers by Gresh N. (1997)
10.1002/(SICI)1097-0134(19980401)31:1<42::AID-PROT5>3.0.CO;2-J / Proteins by Garmer D. R. (1998)
10.1021/jp0106146 / J. Phys. Chem. A by Gresh N. (2002)
10.1002/jcc.10354 / J. Comput. Chem. by Piquemal J. P. (2003)
10.1080/00268976500100551 / Mol. Phys. by Schäffer C. E. (1964)
10.1007/3-540-10655-3_1 / Struct. Bonding by Gerloch M. (1981)
{'key': 'ct700134rb00059/ct700134rb00059_3', 'first-page': '179', 'volume': '45', 'author': 'Bridgeman A. J.', 'year': '1997', 'journal-title': 'Prog. Inorg. Chem.'} / Prog. Inorg. Chem. by Bridgeman A. J. (1997)
10.1021/ja00137a014 / J. Am. Chem. Soc. by Burton V.J. (1995)
10.1016/S0010-8545(00)00354-4 / J. Coord. Chem. Rev. by Deeth R. (2001)
10.1063/1.447604 / J. Chem. Phys. by Stevens W. J. (1984)
10.1016/0010-4655(87)90094-4 / Comput. Phys. Commun. by Evangelakis G. A. (1987)
10.1021/jp9713423 / J. Phys. Chem. A by Gresh N. (1997)
10.1039/a803794i / J. Chem. Soc., Faraday Trans. by Masella M. (1998)
10.1021/jp0012247 / J. Phys. Chem. B by Guo H. (2000)
10.1021/jp9716851 / J. Phys. Chem. A by Hodges M. P. (1997)
10.1002/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G / J. Comput. Chem. by Gresh N. (1996)
10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B / J. Comput. Chem. by Tiraboschi G. (2000)
10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0 / J. Comput. Chem. by Tiraboschi G. (1999)
10.1063/1.1723844 / J. Chem. Phys. by Axilrod B. M. (1943)
10.1016/S0969-2126(96)00089-5 / Structure (London) by Concha N. O. (1996)
10.1021/jp012099h / J. Phys. Chem. B by Krauss M. (2001)
10.1063/1.448975 / J. Chem. Phys. by Hay P. J. (1985)
10.1063/1.452293 / J. Chem. Phys. by Saebo S. (1987)
10.1063/1.469769 / J. Chem. Phys. by Murphy R. B. (1995)
10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3 / J. Comput. Chem. by Rogalewicz F. (2000)
10.1002/jcc.1064 / J. Comput. Chem. by Tiraboschi G. (2001)
{'key': 'ct700134rb00074/ct700134rb00074_1', 'first-page': '88', 'volume': '45', 'author': 'Roques B. P.', 'year': '1993', 'journal-title': 'Pharmacol. Rev.'} / Pharmacol. Rev. by Roques B. P. (1993)
10.1021/jp0354604 / J. Phys. Chem. B by Ledecq L. (2003)
10.1002/jcc.10312 / J. Comput. Chem. by Gresh N. (2004)
10.1016/S0969-2126(00)00502-5 / Structure (London) by Biaszcyk J. (2000)
10.1002/jcc.20012 / J. Comput. Chem. by Gresh N. (2004)
10.1021/ja962310g / J. Am. Chem. Soc. by Beachy M. D. (1997)
10.1063/1.454274 / J. Chem. Phys. by Becke A. D. (1988)
10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y / Int. J. Quantum Chem. by Proynov E. I. (1997)
10.1021/jp980707w / J. Phys. Chem. A by Kafafi S. A. (1998)
10.1103/PhysRevB.37.785 / Phys. Rev. by Lee C. (1988)
10.1063/1.478043 / J. Chem. Phys. by Banks J. L. (1999)
10.1002/jcc.10125 / J. Comput. Chem. by Kaminski G. A. (2002)
10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T / Biopolymers by Gresh N. (1998)
10.1021/jp9921351 / J. Phys. Chem. B by Gresh N. (1999)
10.1021/jp022659s / J. Phys. Chem. B by Gresh N. (2003)
10.1063/1.479501 / J. Chem. Phys. by Derreumaux P. (1999)
10.1063/1.1494427 / J. Chem. Phys. by Derreumaux P. (2002)
10.1021/jp022527z / J. Phys. Chem. B by Gresh N. (2003)
Yun, M. R.; Lavery, R.; Mousseau, N.; Zakrzewska, K.; Derreumaux, P.Proteins: Struct., Genet., Bioinformatics2006,63, 967. (10.1002/prot.20938)
10.1002/jcc.10111 / J. Comput. Chem. by Antony J. (2002)
10.1002/jcc.20245 / J. Comput. Chem. by Antony J. (2005)
10.1073/pnas.0409005102 / Proc. Natl. Acad. Sci. U.S.A. by Wu H. J. (2005)
10.1021/bi992569m / Biochemistry by Concha N. O. (2000)
10.1128/jb.173.6.2006-2010.1991 / J. Bacteriol. by Payton M. A. (1991)
10.1002/yea.320110402 / Yeast by Smith D. J. (1995)
10.1042/bj20021700 / Biochem. J. by Patterson J. H. (2003)
10.1074/jbc.M009226200 / J. Biol. Chem. by Garami A. (2001)
10.1016/S0021-9258(18)52212-2 / J. Biol. Chem. by Shinabarger D. (1991)
10.1021/bi035688h / Biochemistry by Roux C. (2004)
10.1002/jcc.20586 / J. Comput. Chem. by Roux C. (2007)
10.1038/nsb0596-470 / Nature Struct. Biol. by Cleasby A. (1996)
10.1038/nm0397-341 / Nat. Med. by Rice W. G. (1997)
10.1021/jm9708543 / J. Med. Chem. by Huang M. (1998)
10.1016/S0960-894X(02)00007-0 / Bioorg. Med. Chem. Lett. by Goel A. (2002)
10.1021/jm9802517 / J. Med. Chem. by Turpin J. A. (1999)
10.1016/j.bmc.2004.09.032 / Bioorg. Med. Chem. by Srivastava P. (2004)
10.1021/ja071254o / J. Am. Chem. Soc. by Miller (2007)
10.1063/1.1677649 / J. Chem. Phys. by Gordon R. G. (1972)
10.1063/1.438313 / J. Chem. Phys. by Boys S. F. (1979)
10.1063/1.1947192 / J. Chem. Phys. by Cisneros G. A. (2005)
10.1021/jp062768x / J. Phys. Chem. B (Letter) by Cisneros G. A. (2006)
10.1103/RevModPhys.23.69 / J. Rev. Mod. Phys. by Roothaan C. C. (1960)
10.1016/0021-9991(78)90092-X / J. Comput. Phys. by McMurchie L. E. (1978)
10.1080/00268979000100371 / Mol. Phys. by Wheatley R. J. (1990)
10.1063/1.432637 / J. Chem. Phys. by Kita S. (1976)
10.1039/b205307a / Phys. Chem. Chem. Phys. by van Duijneveldt (2003)
10.1063/1.1408302 / III J. Chem. Phys. by Tschumper G. S. (2002)
10.1073/pnas.0408475102 / Proc. Natl. Acad. Sci. U.S.A. by Jung Y. (2005)
10.1139/v92-079 / Can. J. Chem. by Godbout N. (1992)
{'key': 'ct700134rb00111/ct700134rb00111_1', 'volume-title': 'Computational Chemistry:\u2009 Review of Current Trends', 'author': 'Challacombe M.', 'year': '1996'} / Computational Chemistry: Review of Current Trends by Challacombe M. (1996)
10.1002/jcc.20023 / J. Comput. Chem. by Volkov A. (2004)
10.1063/1.1630791 / J. Chem. Phys. by Sagui C. (2004)
10.1063/1.1324708 / J. Chem. Phys. by Toukmaji (2000)
10.1063/1.470117 / J. Chem. Phys. by Essmann M. (1995)
10.1063/1.1630791 / J. Chem. Phys. by Sagui C. (2004)
10.1063/1.467576 / J. Chem. Phys. by York D. (1994)
10.1021/jp074817r
10.1063/1.2186994 / J. Chem. Phys. by Gourlaouen C. (2006)
10.1002/jcc.20329 / J. Comput. Chem. by Gourlaouen C. (2006)
10.1021/ja029672a / J. Am. Chem. Soc. by Cisneros G. A. (2003)
10.1021/bi049943p / Biochemistry by Cisneros G. A. (2004)

Dates

Type	When
Created	17 years, 10 months ago (Oct. 27, 2007, 2:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 18, 2024, 1:25 p.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 1:53 p.m.)
Issued	17 years, 10 months ago (Oct. 27, 2007)
Published	17 years, 10 months ago (Oct. 27, 2007)
Published Online	17 years, 10 months ago (Oct. 27, 2007)
Published Print	17 years, 10 months ago (Nov. 1, 2007)

Funders 0

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BibTeX

@article{Gresh_2007, title={Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy}, volume={3}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct700134r}, DOI={10.1021/ct700134r}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Gresh, Nohad and Cisneros, G. Andrés and Darden, Thomas A. and Piquemal, Jean-Philip}, year={2007}, month=oct, pages={1960–1986} }

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  "reference": [
    {
      "key": "ct700134rb00001/ct700134rb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "236",
      "DOI": "10.1016/S0959-440X(00)00196-2",
      "volume": "11",
      "author": "Halgren T.",
      "year": "2001",
      "journal-title": "Curr. Opin. Struct. Biol."
    },
    {
      "key": "ct700134rb00002/ct700134rb00002_1",
      "first-page": "89",
      "volume": "18",
      "author": "Rick S. W.",
      "year": "2002",
      "journal-title": "J. Rev. Comput. Chem."
    },
    {
      "key": "ct700134rb00003/ct700134rb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1016/S0065-3233(03)66002-X",
      "volume": "66",
      "author": "Ponder J. W.",
      "year": "2003",
      "journal-title": "Adv. Protein Chem."
    },
    {
      "key": "ct700134rb00004/ct700134rb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "1584",
      "DOI": "10.1002/jcc.20082",
      "volume": "25",
      "author": "McKerell J.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00005/ct700134rb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "2121",
      "DOI": "10.2174/138161206777585256",
      "volume": "12",
      "author": "Gresh N.",
      "year": "2006",
      "journal-title": "Curr. Pharm. Des."
    },
    {
      "key": "ct700134rb00006/ct700134rb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "1663",
      "DOI": "10.1073/pnas.57.6.1663",
      "volume": "57",
      "author": "Pullman B.",
      "year": "1967",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ct700134rb00006/ct700134rb00006_2",
      "doi-asserted-by": "crossref",
      "first-page": "1129",
      "DOI": "10.1002/qua.560020113",
      "volume": "2",
      "author": "Rein R.",
      "year": "1968",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00006/ct700134rb00006_3",
      "doi-asserted-by": "crossref",
      "first-page": "537",
      "DOI": "10.1002/qua.560030502",
      "volume": "3",
      "author": "Claverie P.",
      "year": "1969",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00007/ct700134rb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1016/0022-2836(76)90311-9",
      "volume": "103",
      "author": "Warshel A.",
      "year": "1976",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ct700134rb00007/ct700134rb00007_2",
      "volume": "14",
      "author": "Lee F. S.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00007/ct700134rb00007_3",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1017/S0033583500005333",
      "volume": "17",
      "author": "Warshel A.",
      "year": "1984",
      "journal-title": "Rev. Biophys."
    },
    {
      "key": "ct700134rb00008/ct700134rb00008_1",
      "volume": "107",
      "author": "Ren P.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00008/ct700134rb00008_2",
      "doi-asserted-by": "crossref",
      "first-page": "054511",
      "DOI": "10.1063/1.2234774",
      "volume": "125",
      "author": "Piquemal J. P.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00009/ct700134rb00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/BF00577135",
      "volume": "66",
      "author": "Gresh N.",
      "year": "1984",
      "journal-title": "Theor. Chim Acta"
    },
    {
      "key": "ct700134rb00010/ct700134rb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "1968",
      "DOI": "10.1063/1.472045",
      "volume": "105",
      "author": "Day P.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00010/ct700134rb00010_2",
      "doi-asserted-by": "crossref",
      "first-page": "276",
      "DOI": "10.1002/jcc.20520",
      "volume": "28",
      "author": "Slipchenko L. V.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00011/ct700134rb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "569",
      "DOI": "10.1080/00268978400100401",
      "volume": "51",
      "author": "Price S. L.",
      "year": "1984",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00011/ct700134rb00011_2",
      "doi-asserted-by": "crossref",
      "first-page": "1755",
      "DOI": "10.1039/ft9928801755",
      "volume": "88",
      "author": "Price S. L.",
      "year": "1992",
      "journal-title": "J. Chem. Soc., Faraday Soc."
    },
    {
      "key": "ct700134rb00012/ct700134rb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "754",
      "DOI": "10.1021/jp972578+",
      "volume": "102",
      "author": "Millot C. J.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00013/ct700134rb00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "1933",
      "DOI": "10.1002/jcc.1143",
      "volume": "22",
      "author": "Mannfors B.",
      "year": "2001",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00014/ct700134rb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "161",
      "DOI": "10.1002/jcc.10159",
      "volume": "24",
      "author": "Hermida-Ram\u00f3n J. M.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00015/ct700134rb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "4494",
      "DOI": "10.1063/1.1778131",
      "volume": "121",
      "author": "Gagliardi L.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00015/ct700134rb00015_2",
      "doi-asserted-by": "crossref",
      "first-page": "000",
      "DOI": "10.1002/jcc.20632",
      "volume": "28",
      "author": "Soderhjelm P.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00016/ct700134rb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "997",
      "DOI": "10.1002/jcc.10236",
      "volume": "24",
      "author": "Angyan J. G.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00016/ct700134rb00016_2",
      "doi-asserted-by": "crossref",
      "first-page": "8254",
      "DOI": "10.1021/jp011511q",
      "volume": "105",
      "author": "Popelier P. L. A.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00016/ct700134rb00016_3",
      "doi-asserted-by": "crossref",
      "DOI": "10.1093/oso/9780198551683.001.0001",
      "volume-title": "Atoms in Molecules:\u2009 a Quantum Theory",
      "author": "Bader R. F. W.",
      "year": "1990"
    },
    {
      "key": "ct700134rb00017/ct700134rb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "1668",
      "DOI": "10.1002/jcc.20290",
      "volume": "26",
      "author": "Case D. A.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00018/ct700134rb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "9105",
      "DOI": "10.1063/1.475202",
      "volume": "107",
      "author": "Masella M.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00018/ct700134rb00018_2",
      "doi-asserted-by": "crossref",
      "first-page": "97",
      "DOI": "10.1080/00268979809483136",
      "volume": "95",
      "author": "Masella M.",
      "year": "1998",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00018/ct700134rb00018_3",
      "doi-asserted-by": "crossref",
      "first-page": "1874",
      "DOI": "10.1063/1.1579479",
      "volume": "119",
      "author": "Cuniasse P.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00019/ct700134rb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1002/qua.560200204",
      "volume": "19",
      "author": "Langlet J.",
      "year": "1981",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00019/ct700134rb00019_2",
      "doi-asserted-by": "crossref",
      "first-page": "1013",
      "DOI": "10.1002/jcc.10063",
      "volume": "23",
      "author": "Derepas A. L.",
      "year": "2002",
      "journal-title": "J. Comput. Chem"
    },
    {
      "key": "ct700134rb00020/ct700134rb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "8149",
      "DOI": "10.1063/1.473820",
      "volume": "106",
      "author": "Dang L. X.",
      "year": "1997",
      "journal-title": "J. Chem Phys."
    },
    {
      "key": "ct700134rb00021/ct700134rb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "3358",
      "DOI": "10.1021/j100161a070",
      "volume": "95",
      "author": "Rapp\u00e9 A. K.",
      "year": "1991",
      "journal-title": "III J. Phys. Chem."
    },
    {
      "key": "ct700134rb00021/ct700134rb00021_2",
      "doi-asserted-by": "crossref",
      "first-page": "4739",
      "DOI": "10.1063/1.475886",
      "volume": "108",
      "author": "Liu Y. P.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00021/ct700134rb00021_3",
      "doi-asserted-by": "crossref",
      "first-page": "741",
      "DOI": "10.1063/1.478043",
      "volume": "110",
      "author": "Banks J. L.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00021/ct700134rb00021_4",
      "doi-asserted-by": "crossref",
      "first-page": "9175",
      "DOI": "10.1063/1.1515773",
      "volume": "117",
      "author": "Chelli R.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00022/ct700134rb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "5185",
      "DOI": "10.1063/1.1598191",
      "volume": "119",
      "author": "Lamoureux G.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00022/ct700134rb00022_2",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1063/1.1523915",
      "volume": "118",
      "author": "Yu H.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00022/ct700134rb00022_3",
      "doi-asserted-by": "crossref",
      "first-page": "1587",
      "DOI": "10.1021/ct600180x",
      "volume": "2",
      "author": "Harder E.",
      "year": "2006",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ct700134rb00023/ct700134rb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1016/0301-0104(81)85176-2",
      "volume": "59",
      "author": "Thole B. T.",
      "year": "1981",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ct700134rb00023/ct700134rb00023_2",
      "doi-asserted-by": "crossref",
      "first-page": "2399",
      "DOI": "10.1021/jp980221f",
      "volume": "102",
      "author": "van Duijnen P. T.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00023/ct700134rb00023_3",
      "doi-asserted-by": "crossref",
      "first-page": "9175",
      "DOI": "10.1063/1.1515773",
      "volume": "117",
      "author": "Chelli R.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00023/ct700134rb00023_4",
      "doi-asserted-by": "crossref",
      "first-page": "8170",
      "DOI": "10.1021/jp072687g",
      "volume": "111",
      "author": "Piquemal J. P.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00023/ct700134rb00023_5",
      "doi-asserted-by": "crossref",
      "first-page": "1261",
      "DOI": "10.1002/jcc.20574",
      "volume": "28",
      "author": "Elking D.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00024/ct700134rb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "1365",
      "DOI": "10.1051/jcp/1997941365",
      "volume": "94",
      "author": "Gresh N.",
      "year": "1997",
      "journal-title": "J. Chim.-Phys. Chim. Biol."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "325",
      "DOI": "10.1002/qua.560100211",
      "volume": "10",
      "author": "Kitaura K.",
      "year": "1976",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_2",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0009-2614(87)80143-4",
      "volume": "139",
      "author": "Stevens W. J.",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_3",
      "doi-asserted-by": "crossref",
      "first-page": "4378",
      "DOI": "10.1063/1.447215",
      "volume": "80",
      "author": "Bagus P. S.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_4",
      "doi-asserted-by": "crossref",
      "first-page": "896",
      "DOI": "10.1063/1.462875",
      "volume": "96",
      "author": "Bagus P. S.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_5",
      "doi-asserted-by": "crossref",
      "first-page": "1052",
      "DOI": "10.1002/jcc.20242",
      "volume": "26",
      "author": "Piquemal J.-P.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_6",
      "doi-asserted-by": "crossref",
      "first-page": "1887",
      "DOI": "10.1021/cr00031a008",
      "volume": "94",
      "author": "Jeziorski B.",
      "year": "1994",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ct700134rb00025/ct700134rb00025_7",
      "doi-asserted-by": "crossref",
      "first-page": "6157",
      "DOI": "10.1063/1.1558473",
      "volume": "118",
      "author": "Langlet J.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00026/ct700134rb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "4915",
      "DOI": "10.1021/ja00168a043",
      "volume": "112",
      "author": "Faerman C. H.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00027/ct700134rb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "104101",
      "DOI": "10.1063/1.2173256",
      "volume": "125",
      "author": "Piquemal J. P.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00027/ct700134rb00027_2",
      "doi-asserted-by": "crossref",
      "first-page": "184101",
      "DOI": "10.1063/1.2363374",
      "volume": "125",
      "author": "Cisneros A.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00028/ct700134rb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1002/qua.560290110",
      "volume": "29",
      "author": "Gresh N.",
      "year": "1986",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00028/ct700134rb00028_2",
      "doi-asserted-by": "crossref",
      "first-page": "856",
      "DOI": "10.1002/jcc.540160705",
      "volume": "16",
      "author": "Gresh N.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00028/ct700134rb00028_3",
      "doi-asserted-by": "crossref",
      "unstructured": "(c) Gresh, N.; Leboeuf, M.; Salahub, D. R. InModelling the Hydrogen Bond; ACS Symposium Series 569; Smith, D. A., Ed.; 1994; p 82.",
      "DOI": "10.1021/bk-1994-0569.ch006"
    },
    {
      "key": "ct700134rb00028/ct700134rb00028_4",
      "doi-asserted-by": "crossref",
      "first-page": "7885",
      "DOI": "10.1021/ja9742489",
      "volume": "121",
      "author": "Gresh N.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00028/ct700134rb00028_5",
      "doi-asserted-by": "crossref",
      "first-page": "1113",
      "DOI": "10.1002/jcc.20244",
      "volume": "26",
      "author": "Gresh N.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00029/ct700134rb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "4934",
      "DOI": "10.1063/1.454705",
      "volume": "88",
      "author": "Vign\u00e9-Maeder F.",
      "year": "1988",
      "journal-title": "J. Chem Phys."
    },
    {
      "key": "ct700134rb00030/ct700134rb00030_1",
      "volume-title": "University of Paris",
      "author": "Dreyfus M. Ph.D.",
      "year": "1970"
    },
    {
      "key": "ct700134rb00030/ct700134rb00030_2",
      "unstructured": "(b) Claverie, P. Ph.D. Thesis, Paris, 1973, CNRS library number A.O. 8214."
    },
    {
      "key": "ct700134rb00030/ct700134rb00030_3",
      "first-page": "127",
      "volume-title": "Localization and Delocalization in Quantum Chemistry",
      "author": "Claverie"
    },
    {
      "key": "ct700134rb00031/ct700134rb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1016/0022-5193(72)90156-7",
      "volume": "34",
      "author": "Rein R.",
      "year": "1972",
      "journal-title": "J. Theor. Biol."
    },
    {
      "key": "ct700134rb00031/ct700134rb00031_2",
      "doi-asserted-by": "crossref",
      "first-page": "335",
      "DOI": "10.1016/S0065-3276(08)60568-7",
      "volume": "7",
      "author": "Rein R.",
      "year": "1973",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "ct700134rb00032/ct700134rb00032_1",
      "volume-title": "Symp. 11",
      "author": "Gresh N.",
      "year": "1979"
    },
    {
      "key": "ct700134rb00033/ct700134rb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "345",
      "DOI": "10.1016/0005-2736(80)90111-X",
      "volume": "597",
      "author": "Gresh N.",
      "year": "1980",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "ct700134rb00034/ct700134rb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "356",
      "DOI": "10.1016/0005-2795(80)90300-1",
      "volume": "625",
      "author": "Gresh N.",
      "year": "1980",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "ct700134rb00035/ct700134rb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "47",
      "DOI": "10.1016/0005-2787(80)90132-X",
      "volume": "608",
      "author": "Gresh N.",
      "year": "1980",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "ct700134rb00036/ct700134rb00036_1",
      "volume-title": "Quantum Chem. Symp.",
      "author": "Gresh N.",
      "year": "1981"
    },
    {
      "key": "ct700134rb00037/ct700134rb00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "709",
      "DOI": "10.1002/qua.560220405",
      "volume": "22",
      "author": "Gresh N.",
      "year": "1982",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00038/ct700134rb00038_1",
      "volume-title": "Quant. Biol. Symp.",
      "author": "Gresh N.",
      "year": "1983"
    },
    {
      "key": "ct700134rb00039/ct700134rb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "10353",
      "DOI": "10.1021/jp035748t",
      "volume": "107",
      "author": "Piquemal J.-P.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00039/ct700134rb00039_2",
      "doi-asserted-by": "crossref",
      "first-page": "824",
      "DOI": "10.1021/ct7000182",
      "volume": "3",
      "author": "Piquemal J.-P.",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ct700134rb00040/ct700134rb00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "233",
      "DOI": "10.1016/0009-2614(81)85452-8",
      "volume": "83",
      "author": "Stone A.",
      "year": "1981",
      "journal-title": "J. Chem. Phys. Lett."
    },
    {
      "key": "ct700134rb00040/ct700134rb00040_2",
      "doi-asserted-by": "crossref",
      "first-page": "1047",
      "DOI": "10.1080/00268978500102891",
      "volume": "56",
      "author": "Stone A. J.",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00041/ct700134rb00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "17",
      "DOI": "10.1007/BF00551050",
      "volume": "62",
      "author": "Etchebest C.",
      "year": "1982",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ct700134rb00042/ct700134rb00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "86",
      "DOI": "10.1016/0009-2614(83)80208-5",
      "volume": "98",
      "author": "Sokalski W. A.",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ct700134rb00042/ct700134rb00042_2",
      "doi-asserted-by": "crossref",
      "first-page": "526",
      "DOI": "10.1063/1.453600",
      "volume": "87",
      "author": "Sokalski W. A.",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00043/ct700134rb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "3777",
      "DOI": "10.1021/ja00350a004",
      "volume": "105",
      "author": "Karlstrom G.",
      "year": "1983",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00043/ct700134rb00043_2",
      "doi-asserted-by": "crossref",
      "first-page": "4957",
      "DOI": "10.1021/j100269a014",
      "volume": "89",
      "author": "Andersson M.",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700134rb00044/ct700134rb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "293",
      "DOI": "10.1021/jp002747h",
      "volume": "105",
      "author": "Gordon M. S.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00044/ct700134rb00044_2",
      "doi-asserted-by": "crossref",
      "first-page": "7300",
      "DOI": "10.1063/1.481370",
      "volume": "112",
      "author": "Freitag M. A.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00044/ct700134rb00044_3",
      "doi-asserted-by": "crossref",
      "first-page": "1347",
      "DOI": "10.1002/jcc.540141112",
      "volume": "14",
      "author": "Schmidt M. W.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00045/ct700134rb00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "521",
      "DOI": "10.1080/00268977000101531",
      "volume": "19",
      "author": "Murrell J. N.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00046/ct700134rb00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "8263",
      "DOI": "10.1021/j100362a023",
      "volume": "93",
      "author": "Garmer D. R.",
      "year": "1989",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00047/ct700134rb00047_1",
      "first-page": "566",
      "volume": "284",
      "author": "Murrell J. N.",
      "year": "1966",
      "journal-title": "Proc. R. Soc. London, Ser. A"
    },
    {
      "key": "ct700134rb00048/ct700134rb00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1002/qua.560220118",
      "volume": "22",
      "author": "Gresh N.",
      "year": "1982",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00049/ct700134rb00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "2399",
      "DOI": "10.1051/jcp/1991882399",
      "volume": "88",
      "author": "Creuzet S.",
      "year": "1991",
      "journal-title": "J. Chim.-Phys. Phys. Chim. Biol."
    },
    {
      "key": "ct700134rb00050/ct700134rb00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1007/BF00555018",
      "volume": "67",
      "author": "Gresh N.",
      "year": "1985",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ct700134rb00051/ct700134rb00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "1617",
      "DOI": "10.1021/j100317a048",
      "volume": "92",
      "author": "Langlet J.",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700134rb00051/ct700134rb00051_2",
      "doi-asserted-by": "crossref",
      "first-page": "765",
      "DOI": "10.1002/bip.360360609",
      "volume": "36",
      "author": "Langlet J.",
      "year": "1995",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ct700134rb00051/ct700134rb00051_3",
      "doi-asserted-by": "crossref",
      "first-page": "2123",
      "DOI": "10.1021/j100659a011",
      "volume": "76",
      "author": "Huron M.-J.",
      "year": "1972",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700134rb00051/ct700134rb00051_4",
      "doi-asserted-by": "crossref",
      "first-page": "1853",
      "DOI": "10.1021/j100611a018",
      "volume": "78",
      "author": "Huron M.-J.",
      "year": "1974",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700134rb00051/ct700134rb00051_5",
      "doi-asserted-by": "crossref",
      "first-page": "2813",
      "DOI": "10.1021/j100885a043",
      "volume": "69",
      "author": "Pierotti R. A.",
      "year": "1965",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700134rb00052/ct700134rb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "1527",
      "DOI": "10.1002/bip.360240809",
      "volume": "24",
      "author": "Gresh N.",
      "year": "1985",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ct700134rb00053/ct700134rb00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "3799",
      "DOI": "10.1093/nar/14.9.3799",
      "volume": "14",
      "author": "Chen K.-X.",
      "year": "1986",
      "journal-title": "Nucleic Acids. Res."
    },
    {
      "key": "ct700134rb00053/ct700134rb00053_2",
      "first-page": "279",
      "volume": "30",
      "author": "Chen K.-X.",
      "year": "1986",
      "journal-title": "Mol. Pharmacol."
    },
    {
      "key": "ct700134rb00053/ct700134rb00053_3",
      "doi-asserted-by": "crossref",
      "first-page": "3061",
      "DOI": "10.1093/nar/16.7.3061",
      "volume": "16",
      "author": "Chen K.-X.",
      "year": "1988",
      "journal-title": "Nucleic Acids. Res."
    },
    {
      "key": "ct700134rb00053/ct700134rb00053_4",
      "first-page": "251",
      "volume": "35",
      "author": "Gresh N.",
      "year": "1989",
      "journal-title": "Mol. Pharmacol."
    },
    {
      "key": "ct700134rb00054/ct700134rb00054_1",
      "first-page": "355",
      "volume": "29",
      "author": "Gresh N.",
      "year": "1986",
      "journal-title": "Mol. Pharmacol."
    },
    {
      "key": "ct700134rb00054/ct700134rb00054_2",
      "first-page": "617",
      "volume": "31",
      "author": "Gresh N.",
      "year": "1987",
      "journal-title": "Mol. Pharmacol."
    },
    {
      "key": "ct700134rb00055/ct700134rb00055_1",
      "first-page": "405",
      "volume": "10",
      "author": "Gresh N.",
      "year": "1986",
      "journal-title": "New. J. Chem."
    },
    {
      "key": "ct700134rb00055/ct700134rb00055_2",
      "first-page": "61",
      "volume": "11",
      "author": "Gresh N.",
      "year": "1986",
      "journal-title": "New. J. Chem."
    },
    {
      "key": "ct700134rb00056/ct700134rb00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "145",
      "DOI": "10.1002/(SICI)1097-0282(199702)41:2<145::AID-BIP3>3.0.CO;2-T",
      "volume": "41",
      "author": "Gresh N.",
      "year": "1997",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ct700134rb00056/ct700134rb00056_2",
      "doi-asserted-by": "crossref",
      "first-page": "42",
      "DOI": "10.1002/(SICI)1097-0134(19980401)31:1<42::AID-PROT5>3.0.CO;2-J",
      "volume": "31",
      "author": "Garmer D. R.",
      "year": "1998",
      "journal-title": "Proteins"
    },
    {
      "key": "ct700134rb00057/ct700134rb00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "5660",
      "DOI": "10.1021/jp0106146",
      "volume": "106",
      "author": "Gresh N.",
      "year": "2002",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00058/ct700134rb00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "1963",
      "DOI": "10.1002/jcc.10354",
      "volume": "24",
      "author": "Piquemal J. P.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00059/ct700134rb00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "401",
      "DOI": "10.1080/00268976500100551",
      "volume": "9",
      "author": "Sch\u00e4ffer C. E.",
      "year": "1964",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00059/ct700134rb00059_2",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/3-540-10655-3_1",
      "volume": "46",
      "author": "Gerloch M.",
      "year": "1981",
      "journal-title": "Struct. Bonding"
    },
    {
      "key": "ct700134rb00059/ct700134rb00059_3",
      "first-page": "179",
      "volume": "45",
      "author": "Bridgeman A. J.",
      "year": "1997",
      "journal-title": "Prog. Inorg. Chem."
    },
    {
      "key": "ct700134rb00059/ct700134rb00059_4",
      "doi-asserted-by": "crossref",
      "first-page": "8407",
      "DOI": "10.1021/ja00137a014",
      "volume": "117",
      "author": "Burton V.J.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00059/ct700134rb00059_5",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1016/S0010-8545(00)00354-4",
      "volume": "212",
      "author": "Deeth R.",
      "year": "2001",
      "journal-title": "J. Coord. Chem. Rev."
    },
    {
      "key": "ct700134rb00060/ct700134rb00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "6026",
      "DOI": "10.1063/1.447604",
      "volume": "81",
      "author": "Stevens W. J.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00061/ct700134rb00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "401",
      "DOI": "10.1016/0010-4655(87)90094-4",
      "volume": "46",
      "author": "Evangelakis G. A.",
      "year": "1987",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ct700134rb00062/ct700134rb00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "8690",
      "DOI": "10.1021/jp9713423",
      "volume": "101",
      "author": "Gresh N.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00062/ct700134rb00062_2",
      "doi-asserted-by": "crossref",
      "first-page": "2745",
      "DOI": "10.1039/a803794i",
      "volume": "94",
      "author": "Masella M.",
      "year": "1998",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "ct700134rb00063/ct700134rb00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "9746",
      "DOI": "10.1021/jp0012247",
      "volume": "104",
      "author": "Guo H.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00064/ct700134rb00064_1",
      "doi-asserted-by": "crossref",
      "first-page": "9163",
      "DOI": "10.1021/jp9716851",
      "volume": "101",
      "author": "Hodges M. P.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00065/ct700134rb00065_1",
      "doi-asserted-by": "crossref",
      "first-page": "1481",
      "DOI": "10.1002/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G",
      "volume": "17",
      "author": "Gresh N.",
      "year": "1996",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00066/ct700134rb00066_1",
      "doi-asserted-by": "crossref",
      "first-page": "1011",
      "DOI": "10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B",
      "volume": "21",
      "author": "Tiraboschi G.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00066/ct700134rb00066_2",
      "doi-asserted-by": "crossref",
      "first-page": "1379",
      "DOI": "10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0",
      "volume": "20",
      "author": "Tiraboschi G.",
      "year": "1999",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00067/ct700134rb00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1063/1.1723844",
      "volume": "11",
      "author": "Axilrod B. M.",
      "year": "1943",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00068/ct700134rb00068_1",
      "doi-asserted-by": "crossref",
      "first-page": "623",
      "DOI": "10.1016/S0969-2126(96)00089-5",
      "volume": "4",
      "author": "Concha N. O.",
      "year": "1996",
      "journal-title": "Structure (London)"
    },
    {
      "key": "ct700134rb00069/ct700134rb00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "8040",
      "DOI": "10.1021/jp012099h",
      "volume": "105",
      "author": "Krauss M.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00070/ct700134rb00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1063/1.448975",
      "volume": "82",
      "author": "Hay P. J.",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00071/ct700134rb00071_1",
      "doi-asserted-by": "crossref",
      "first-page": "914",
      "DOI": "10.1063/1.452293",
      "volume": "86",
      "author": "Saebo S.",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00071/ct700134rb00071_2",
      "doi-asserted-by": "crossref",
      "first-page": "1481",
      "DOI": "10.1063/1.469769",
      "volume": "103",
      "author": "Murphy R. B.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00072/ct700134rb00072_1",
      "doi-asserted-by": "crossref",
      "first-page": "963",
      "DOI": "10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3",
      "volume": "21",
      "author": "Rogalewicz F.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00073/ct700134rb00073_1",
      "doi-asserted-by": "crossref",
      "first-page": "1038",
      "DOI": "10.1002/jcc.1064",
      "volume": "22",
      "author": "Tiraboschi G.",
      "year": "2001",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00074/ct700134rb00074_1",
      "first-page": "88",
      "volume": "45",
      "author": "Roques B. P.",
      "year": "1993",
      "journal-title": "Pharmacol. Rev."
    },
    {
      "key": "ct700134rb00075/ct700134rb00075_1",
      "doi-asserted-by": "crossref",
      "first-page": "10640",
      "DOI": "10.1021/jp0354604",
      "volume": "107",
      "author": "Ledecq L.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00076/ct700134rb00076_1",
      "doi-asserted-by": "crossref",
      "first-page": "160",
      "DOI": "10.1002/jcc.10312",
      "volume": "25",
      "author": "Gresh N.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00077/ct700134rb00077_1",
      "doi-asserted-by": "crossref",
      "first-page": "1049",
      "DOI": "10.1016/S0969-2126(00)00502-5",
      "volume": "8",
      "author": "Biaszcyk J.",
      "year": "2000",
      "journal-title": "Structure (London)"
    },
    {
      "key": "ct700134rb00078/ct700134rb00078_1",
      "doi-asserted-by": "crossref",
      "first-page": "823",
      "DOI": "10.1002/jcc.20012",
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      "author": "Gresh N.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00079/ct700134rb00079_1",
      "doi-asserted-by": "crossref",
      "first-page": "5908",
      "DOI": "10.1021/ja962310g",
      "volume": "119",
      "author": "Beachy M. D.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00080/ct700134rb00080_1",
      "doi-asserted-by": "crossref",
      "first-page": "1053",
      "DOI": "10.1063/1.454274",
      "volume": "88",
      "author": "Becke A. D.",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00081/ct700134rb00081_1",
      "doi-asserted-by": "crossref",
      "first-page": "427",
      "DOI": "10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y",
      "volume": "64",
      "author": "Proynov E. I.",
      "year": "1997",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ct700134rb00082/ct700134rb00082_1",
      "doi-asserted-by": "crossref",
      "first-page": "3202",
      "DOI": "10.1021/jp980707w",
      "volume": "102",
      "author": "Kafafi S. A.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700134rb00083/ct700134rb00083_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ct700134rb00084/ct700134rb00084_1",
      "doi-asserted-by": "crossref",
      "first-page": "741",
      "DOI": "10.1063/1.478043",
      "volume": "110",
      "author": "Banks J. L.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00084/ct700134rb00084_2",
      "doi-asserted-by": "crossref",
      "first-page": "1515",
      "DOI": "10.1002/jcc.10125",
      "volume": "23",
      "author": "Kaminski G. A.",
      "year": "2002",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00085/ct700134rb00085_1",
      "doi-asserted-by": "crossref",
      "first-page": "405",
      "DOI": "10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T",
      "volume": "45",
      "author": "Gresh N.",
      "year": "1998",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ct700134rb00086/ct700134rb00086_1",
      "doi-asserted-by": "crossref",
      "first-page": "11415",
      "DOI": "10.1021/jp9921351",
      "volume": "103",
      "author": "Gresh N.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00087/ct700134rb00087_1",
      "doi-asserted-by": "crossref",
      "first-page": "8669",
      "DOI": "10.1021/jp022659s",
      "volume": "107",
      "author": "Gresh N.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00088/ct700134rb00088_1",
      "doi-asserted-by": "crossref",
      "first-page": "2301",
      "DOI": "10.1063/1.479501",
      "volume": "111",
      "author": "Derreumaux P.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00088/ct700134rb00088_2",
      "doi-asserted-by": "crossref",
      "first-page": "3499",
      "DOI": "10.1063/1.1494427",
      "volume": "117",
      "author": "Derreumaux P.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00089/ct700134rb00089_1",
      "doi-asserted-by": "crossref",
      "first-page": "4862",
      "DOI": "10.1021/jp022527z",
      "volume": "107",
      "author": "Gresh N.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700134rb00090/ct700134rb00090_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Yun, M. R.; Lavery, R.; Mousseau, N.; Zakrzewska, K.; Derreumaux, P.Proteins:\u2009 Struct., Genet., Bioinformatics2006,63, 967.",
      "DOI": "10.1002/prot.20938"
    },
    {
      "key": "ct700134rb00091/ct700134rb00091_1",
      "doi-asserted-by": "crossref",
      "first-page": "1281",
      "DOI": "10.1002/jcc.10111",
      "volume": "23",
      "author": "Antony J.",
      "year": "2002",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00092/ct700134rb00092_1",
      "doi-asserted-by": "crossref",
      "first-page": "1131",
      "DOI": "10.1002/jcc.20245",
      "volume": "26",
      "author": "Antony J.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00093/ct700134rb00093_2",
      "doi-asserted-by": "crossref",
      "first-page": "6825",
      "DOI": "10.1073/pnas.0409005102",
      "volume": "102",
      "author": "Wu H. J.",
      "year": "2005",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ct700134rb00094/ct700134rb00094_1",
      "doi-asserted-by": "crossref",
      "first-page": "4288",
      "DOI": "10.1021/bi992569m",
      "volume": "39",
      "author": "Concha N. O.",
      "year": "2000",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ct700134rb00095/ct700134rb00095_1",
      "doi-asserted-by": "crossref",
      "first-page": "2006",
      "DOI": "10.1128/jb.173.6.2006-2010.1991",
      "volume": "173",
      "author": "Payton M. A.",
      "year": "1991",
      "journal-title": "J. Bacteriol."
    },
    {
      "key": "ct700134rb00095/ct700134rb00095_2",
      "doi-asserted-by": "crossref",
      "first-page": "301",
      "DOI": "10.1002/yea.320110402",
      "volume": "11",
      "author": "Smith D. J.",
      "year": "1995",
      "journal-title": "Yeast"
    },
    {
      "key": "ct700134rb00095/ct700134rb00095_3",
      "doi-asserted-by": "crossref",
      "first-page": "77",
      "DOI": "10.1042/bj20021700",
      "volume": "372",
      "author": "Patterson J. H.",
      "year": "2003",
      "journal-title": "Biochem. J."
    },
    {
      "key": "ct700134rb00095/ct700134rb00095_4",
      "doi-asserted-by": "crossref",
      "first-page": "6566",
      "DOI": "10.1074/jbc.M009226200",
      "volume": "276",
      "author": "Garami A.",
      "year": "2001",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "ct700134rb00095/ct700134rb00095_5",
      "doi-asserted-by": "crossref",
      "first-page": "2080",
      "DOI": "10.1016/S0021-9258(18)52212-2",
      "volume": "266",
      "author": "Shinabarger D.",
      "year": "1991",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "ct700134rb00096/ct700134rb00096_1",
      "doi-asserted-by": "crossref",
      "first-page": "2926",
      "DOI": "10.1021/bi035688h",
      "volume": "43",
      "author": "Roux C.",
      "year": "2004",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ct700134rb00097/ct700134rb00097_1",
      "doi-asserted-by": "crossref",
      "first-page": "938",
      "DOI": "10.1002/jcc.20586",
      "volume": "28",
      "author": "Roux C.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00098/ct700134rb00098_1",
      "doi-asserted-by": "crossref",
      "first-page": "470",
      "DOI": "10.1038/nsb0596-470",
      "volume": "3",
      "author": "Cleasby A.",
      "year": "1996",
      "journal-title": "Nature Struct. Biol."
    },
    {
      "key": "ct700134rb00099/ct700134rb00099_1",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1038/nm0397-341",
      "volume": "3",
      "author": "Rice W. G.",
      "year": "1997",
      "journal-title": "Nat. Med."
    },
    {
      "key": "ct700134rb00099/ct700134rb00099_2",
      "doi-asserted-by": "crossref",
      "first-page": "1371",
      "DOI": "10.1021/jm9708543",
      "volume": "41",
      "author": "Huang M.",
      "year": "1998",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ct700134rb00099/ct700134rb00099_3",
      "doi-asserted-by": "crossref",
      "first-page": "767",
      "DOI": "10.1016/S0960-894X(02)00007-0",
      "volume": "12",
      "author": "Goel A.",
      "year": "2002",
      "journal-title": "Bioorg. Med. Chem. Lett."
    },
    {
      "key": "ct700134rb00099/ct700134rb00099_4",
      "doi-asserted-by": "crossref",
      "first-page": "67",
      "DOI": "10.1021/jm9802517",
      "volume": "42",
      "author": "Turpin J. A.",
      "year": "1999",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ct700134rb00099/ct700134rb00099_5",
      "doi-asserted-by": "crossref",
      "first-page": "6437",
      "DOI": "10.1016/j.bmc.2004.09.032",
      "volume": "12",
      "author": "Srivastava P.",
      "year": "2004",
      "journal-title": "Bioorg. Med. Chem."
    },
    {
      "key": "ct700134rb00100/ct700134rb00100_1",
      "doi-asserted-by": "crossref",
      "first-page": "11067",
      "DOI": "10.1021/ja071254o",
      "volume": "129",
      "author": "Miller",
      "year": "2007",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700134rb00101/ct700134rb00101_1",
      "doi-asserted-by": "crossref",
      "first-page": "3122",
      "DOI": "10.1063/1.1677649",
      "volume": "56",
      "author": "Gordon R. G.",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00102/ct700134rb00102_1",
      "doi-asserted-by": "crossref",
      "first-page": "4993",
      "DOI": "10.1063/1.438313",
      "volume": "71",
      "author": "Boys S. F.",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00103/ct700134rb00103_1",
      "doi-asserted-by": "crossref",
      "first-page": "044109",
      "DOI": "10.1063/1.1947192",
      "volume": "123",
      "author": "Cisneros G. A.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00104/ct700134rb00104_1",
      "doi-asserted-by": "crossref",
      "first-page": "13682",
      "DOI": "10.1021/jp062768x",
      "volume": "110",
      "author": "Cisneros G. A.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B (Letter)"
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    {
      "key": "ct700134rb00105/ct700134rb00105_1",
      "doi-asserted-by": "crossref",
      "first-page": "69",
      "DOI": "10.1103/RevModPhys.23.69",
      "volume": "23",
      "author": "Roothaan C. C.",
      "year": "1960",
      "journal-title": "J. Rev. Mod. Phys."
    },
    {
      "key": "ct700134rb00106/ct700134rb00106_1",
      "doi-asserted-by": "crossref",
      "first-page": "218",
      "DOI": "10.1016/0021-9991(78)90092-X",
      "volume": "26",
      "author": "McMurchie L. E.",
      "year": "1978",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ct700134rb00107/ct700134rb00107_1",
      "doi-asserted-by": "crossref",
      "first-page": "50718",
      "DOI": "10.1080/00268979000100371",
      "volume": "69",
      "author": "Wheatley R. J.",
      "year": "1990",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700134rb00107/ct700134rb00107_2",
      "doi-asserted-by": "crossref",
      "first-page": "3446",
      "DOI": "10.1063/1.432637",
      "volume": "64",
      "author": "Kita S.",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00108/ct700134rb00108_1",
      "doi-asserted-by": "crossref",
      "first-page": "1169",
      "DOI": "10.1039/b205307a",
      "volume": "5",
      "author": "van Duijneveldt",
      "year": "2003",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ct700134rb00108/ct700134rb00108_2",
      "doi-asserted-by": "crossref",
      "first-page": "690",
      "DOI": "10.1063/1.1408302",
      "volume": "116",
      "author": "Tschumper G. S.",
      "year": "2002",
      "journal-title": "III J. Chem. Phys."
    },
    {
      "key": "ct700134rb00109/ct700134rb00109_1",
      "doi-asserted-by": "crossref",
      "first-page": "6692",
      "DOI": "10.1073/pnas.0408475102",
      "volume": "102",
      "author": "Jung Y.",
      "year": "2005",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
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    {
      "key": "ct700134rb00110/ct700134rb00110_1",
      "doi-asserted-by": "crossref",
      "first-page": "560",
      "DOI": "10.1139/v92-079",
      "volume": "70",
      "author": "Godbout N.",
      "year": "1992",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "ct700134rb00111/ct700134rb00111_1",
      "volume-title": "Computational Chemistry:\u2009 Review of Current Trends",
      "author": "Challacombe M.",
      "year": "1996"
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    {
      "key": "ct700134rb00112/ct700134rb00112_1",
      "doi-asserted-by": "crossref",
      "first-page": "921",
      "DOI": "10.1002/jcc.20023",
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      "author": "Volkov A.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700134rb00113/ct700134rb00113_1",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1063/1.1630791",
      "volume": "120",
      "author": "Sagui C.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00113/ct700134rb00113_2",
      "doi-asserted-by": "crossref",
      "first-page": "10913",
      "DOI": "10.1063/1.1324708",
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      "author": "Toukmaji",
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      "journal-title": "J. Chem. Phys."
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    {
      "key": "ct700134rb00114/ct700134rb00114_1",
      "doi-asserted-by": "crossref",
      "first-page": "8577",
      "DOI": "10.1063/1.470117",
      "volume": "103",
      "author": "Essmann M.",
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      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700134rb00114/ct700134rb00114_2",
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      "key": "ct700134rb00115/ct700134rb00115_1",
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