DOI: 10.1021/jp311723a. Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme

Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme

10.1021/jp311723a

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Islam, S. M., Stein, R. A., Mchaourab, H. S., & Roux, B. (2013). Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme. The Journal of Physical Chemistry B, 117(17), 4740â4754.

Authors 4

Shahidul M. Islam (first)
Richard A. Stein (additional)
Hassane S. Mchaourab (additional)
Benoît Roux (additional)

References 64 Referenced 95

10.1021/ja020040y / J. Am. Chem. Soc. by Borbat P. P. (2002)
10.1016/S0076-6879(07)23004-6 / Methods Enzymol. by Bhatnagar J. (2007)
10.1016/j.jsb.2010.11.003 / J. Struct. Biol. by Kazmier K. (2011)
10.1021/bi002645h / Biochemistry by Columbus L. (2001)
10.1021/ja00036a010 / J. Am. Chem. Soc. by Jiao D. (1992)
10.1021/bi960482k / Biochemistry by Mchaourab H. S. (1996)
10.1016/S0968-0004(02)02095-9 / Trends. Biochem. Sci. by Columbus L. (2002)
10.1016/S0006-3495(99)77482-5 / Biophys. J. by Barnes J. P. (1999)
10.1110/ps.073174008 / Protein Sci. by Guo Z. F. (2008)
10.1110/ps.062739107 / Protein Sci. by Guo Z. F. (2007)
10.1073/pnas.1111420108 / Proc. Natl. Acad. Sci. U.S.A. by Fleissner M. R. (2011)
10.1002/pro.96 / Protein Sci. by Fleissner M. R. (2009)
Fleissner, M. R.Ph.D. Thesis, University of California, Los Angeles, 2007.
Toledo Warshaviak, D.; Cascio, D.; Khramtsov, V. V.; Hubbell, W. L.Crystal Structure of Spin Labeled T4 Lysozyme Mutant K65V1/R76V1 InPDB Data Bank.
10.1021/bi000604f / Biochemistry by Langen R. (2000)
10.1021/jp0629487 / J. Phys. Chem. B by Tombolato F. (2006)
10.1021/jp062949z / J. Phys. Chem. B by Tombolato F. (2006)
10.1021/jp108871m / J. Phys. Chem. B by Warshaviak D. T. (2011)
10.1021/jp711375x / J. Phys. Chem. B by Sezer D. (2008)
10.1021/jp801608v / J. Phys. Chem. B by Sezer D. (2008)
10.1021/ja8073819 / J. Am. Chem. Soc. by Sezer D. (2009)
10.1016/j.jmr.2006.11.012 / J. Magn. Reson. by Polyhach Y. (2007)
10.1021/ja0765520 / J. Am. Chem. Soc. by Tikhonova I. G. (2008)
10.1021/ja800893d / J. Am. Chem. Soc. by Ding F. (2008)
10.1021/ja051652w / J. Am. Chem. Soc. by Sale K. (2005)
10.1073/pnas.1101763108 / Proc. Natl. Acad. Sci. U.S.A. by Boura E. (2011)
10.1016/j.jsb.2010.10.013 / J. Struct. Biol. by Hirst S. J. (2011)
10.1039/C0CP01865A / Phys. Chem. Chem. Phys. by Polyhach Y. (2011)
10.1146/annurev-physchem-032511-143716 / Annu. Rev. Phys. Chem. by Jeschke G. (2012)
10.1002/bip.21699 / Biopolymers by Hatmal M. M. (2012)
10.1107/S0907444998003254 / Acta Crystallogr., Sect. D: Biol. Crystallogr. by Brunger A. T. (1998)
10.1021/ja044834j / J. Am. Chem. Soc. by Dedmon M. M. (2005)
10.1038/nature03199 / Nature by Lindorff-Larsen K. (2005)
10.1007/s10858-005-8873-0 / J. Biomol. NMR by Lindorff-Larsen K. (2005)
10.1073/pnas.0511156103 / Proc. Natl. Acad. Sci. U.S.A. by Best R. B. (2006)
10.1016/j.tibs.2004.11.008 / Trends. Biochem. Sci. by Lindorff-Larsen K. (2005)
10.1016/j.jmr.2008.04.023 / J. Magn. Reson. by Lee J. (2008)
10.1016/j.bpj.2011.05.009 / Biophys. J. by Jo S. (2011)
10.1016/j.bpj.2011.02.063 / Biophys. J. by Kim T. (2011)
10.1016/j.bbamem.2011.07.048 / Biochim. Biophys. Acta by Im W. (2012)
10.1103/PhysRev.106.620 / Phys. Rev. by Jaynes E. T. (1957)
10.1063/1.4792208 / J. Chem. Phys. by Roux B. (2013)
10.1021/jp3110369
10.1002/1439-7641(20021115)3:11<927::AID-CPHC927>3.0.CO;2-Q / Chemphyschem by Jeschke G. (2002)
10.1007/BF03166213 / Appl. Magn. Reson. by Jeschke G. (2006)
10.1016/j.jmr.2004.10.012 / J. Magn. Reson. by Chiang Y. W. (2005)
10.1002/jcc.21287 / J. Comput. Chem. by Brooks B. R. (2009)
10.1002/jcc.20289 / J. Comput. Chem. by Phillips J. C. (2005)
10.1021/jp973084f / J. Phys. Chem. B by MacKerell A. D. (1998)
10.1002/jcc.20065 / J. Comput. Chem. by Mackerell A. D. (2004)
10.1016/0022-2836(87)90636-X / J. Mol. Biol. by Weaver L. H. (1987)
10.1063/1.461157 / J. Chem. Phys. by Roitberg A. (1991)
10.1021/ja993119k / J. Am. Chem. Soc. by Simmerling C. (2000)
10.1021/ja972457n / J. Am. Chem. Soc. by Simmerling C. (1998)
10.1063/1.432526 / J. Chem. Phys. by Adelman S. A. (1976)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. by Ryckaert J. P. (1977)
10.1063/1.464397 / J. Chem. Phys. by Darden T. (1993)
10.1063/1.470117 / J. Chem. Phys. by Essmann U. (1995)
10.1021/ja00181a020 / J. Am. Chem. Soc. by Elber R. (1990)
10.1016/0263-7855(96)00018-5 / J. Mol. Graph. by Humphrey W. (1996)
10.1016/j.jmr.2012.01.004 / J. Magn. Reson. by Georgieva E. R. (2012)
10.1038/nprot.2007.406 / Nat. Protoc. by Brunger A. T. (2007)
10.1021/bi9826310 / Biochemistry by Mchaourab H. S. (1999)
10.1002/jcc.20945 / J. Comput. Chem. by Jo S. (2008)

Dates

Type	When
Created	12 years, 5 months ago (March 24, 2013, 9:08 a.m.)
Deposited	2 years, 4 months ago (April 15, 2023, 4:47 p.m.)
Indexed	3 weeks ago (Aug. 5, 2025, 8:58 a.m.)
Issued	12 years, 4 months ago (April 11, 2013)
Published	12 years, 4 months ago (April 11, 2013)
Published Online	12 years, 4 months ago (April 11, 2013)
Published Print	12 years, 3 months ago (May 2, 2013)

Funders 0

None

BibTeX

@article{Islam_2013, title={Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme}, volume={117}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp311723a}, DOI={10.1021/jp311723a}, number={17}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Islam, Shahidul M. and Stein, Richard A. and Mchaourab, Hassane S. and Roux, Benoît}, year={2013}, month=apr, pages={4740–4754} }

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    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "549",
      "DOI": "10.1016/j.jsb.2010.11.003",
      "volume": "173",
      "author": "Kazmier K.",
      "year": "2011",
      "journal-title": "J. Struct. Biol."
    },
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      "key": "ref4/cit4",
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      "DOI": "10.1021/bi002645h",
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    {
      "key": "ref5/cit5",
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      "first-page": "3639",
      "DOI": "10.1021/ja00036a010",
      "volume": "114",
      "author": "Jiao D.",
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      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "7692",
      "DOI": "10.1021/bi960482k",
      "volume": "35",
      "author": "Mchaourab H. S.",
      "year": "1996",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ref7/cit7",
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      "first-page": "288",
      "DOI": "10.1016/S0968-0004(02)02095-9",
      "volume": "27",
      "author": "Columbus L.",
      "year": "2002",
      "journal-title": "Trends. Biochem. Sci."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "3298",
      "DOI": "10.1016/S0006-3495(99)77482-5",
      "volume": "76",
      "author": "Barnes J. P.",
      "year": "1999",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "228",
      "DOI": "10.1110/ps.073174008",
      "volume": "17",
      "author": "Guo Z. F.",
      "year": "2008",
      "journal-title": "Protein Sci."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "1069",
      "DOI": "10.1110/ps.062739107",
      "volume": "16",
      "author": "Guo Z. F.",
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      "journal-title": "Protein Sci."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "16241",
      "DOI": "10.1073/pnas.1111420108",
      "volume": "108",
      "author": "Fleissner M. R.",
      "year": "2011",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "893",
      "DOI": "10.1002/pro.96",
      "volume": "18",
      "author": "Fleissner M. R.",
      "year": "2009",
      "journal-title": "Protein Sci."
    },
    {
      "key": "ref13/cit13",
      "unstructured": "Fleissner, M. R.Ph.D. Thesis, University of California, Los Angeles, 2007."
    },
    {
      "key": "ref14/cit14",
      "unstructured": "Toledo Warshaviak, D.; Cascio, D.; Khramtsov, V. V.; Hubbell, W. L.Crystal Structure of Spin Labeled T4 Lysozyme Mutant K65V1/R76V1 InPDB Data Bank."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "8396",
      "DOI": "10.1021/bi000604f",
      "volume": "39",
      "author": "Langen R.",
      "year": "2000",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "26248",
      "DOI": "10.1021/jp0629487",
      "volume": "110",
      "author": "Tombolato F.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "26260",
      "DOI": "10.1021/jp062949z",
      "volume": "110",
      "author": "Tombolato F.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "397",
      "DOI": "10.1021/jp108871m",
      "volume": "115",
      "author": "Warshaviak D. T.",
      "year": "2011",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "5755",
      "DOI": "10.1021/jp711375x",
      "volume": "112",
      "author": "Sezer D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "11014",
      "DOI": "10.1021/jp801608v",
      "volume": "112",
      "author": "Sezer D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "2597",
      "DOI": "10.1021/ja8073819",
      "volume": "131",
      "author": "Sezer D.",
      "year": "2009",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "118",
      "DOI": "10.1016/j.jmr.2006.11.012",
      "volume": "185",
      "author": "Polyhach Y.",
      "year": "2007",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "10141",
      "DOI": "10.1021/ja0765520",
      "volume": "130",
      "author": "Tikhonova I. G.",
      "year": "2008",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "7184",
      "DOI": "10.1021/ja800893d",
      "volume": "130",
      "author": "Ding F.",
      "year": "2008",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "9334",
      "DOI": "10.1021/ja051652w",
      "volume": "127",
      "author": "Sale K.",
      "year": "2005",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "9437",
      "DOI": "10.1073/pnas.1101763108",
      "volume": "108",
      "author": "Boura E.",
      "year": "2011",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "506",
      "DOI": "10.1016/j.jsb.2010.10.013",
      "volume": "173",
      "author": "Hirst S. J.",
      "year": "2011",
      "journal-title": "J. Struct. Biol."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "2356",
      "DOI": "10.1039/C0CP01865A",
      "volume": "13",
      "author": "Polyhach Y.",
      "year": "2011",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "419",
      "DOI": "10.1146/annurev-physchem-032511-143716",
      "volume": "63",
      "author": "Jeschke G.",
      "year": "2012",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "35",
      "DOI": "10.1002/bip.21699",
      "volume": "97",
      "author": "Hatmal M. M.",
      "year": "2012",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "905",
      "DOI": "10.1107/S0907444998003254",
      "volume": "54",
      "author": "Brunger A. T.",
      "year": "1998",
      "journal-title": "Acta Crystallogr., Sect. D: Biol. Crystallogr."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "476",
      "DOI": "10.1021/ja044834j",
      "volume": "127",
      "author": "Dedmon M. M.",
      "year": "2005",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "128",
      "DOI": "10.1038/nature03199",
      "volume": "433",
      "author": "Lindorff-Larsen K.",
      "year": "2005",
      "journal-title": "Nature"
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "273",
      "DOI": "10.1007/s10858-005-8873-0",
      "volume": "32",
      "author": "Lindorff-Larsen K.",
      "year": "2005",
      "journal-title": "J. Biomol. NMR"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "10901",
      "DOI": "10.1073/pnas.0511156103",
      "volume": "103",
      "author": "Best R. B.",
      "year": "2006",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1016/j.tibs.2004.11.008",
      "volume": "30",
      "author": "Lindorff-Larsen K.",
      "year": "2005",
      "journal-title": "Trends. Biochem. Sci."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "68",
      "DOI": "10.1016/j.jmr.2008.04.023",
      "volume": "193",
      "author": "Lee J.",
      "year": "2008",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "2913",
      "DOI": "10.1016/j.bpj.2011.05.009",
      "volume": "100",
      "author": "Jo S.",
      "year": "2011",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "2922",
      "DOI": "10.1016/j.bpj.2011.02.063",
      "volume": "100",
      "author": "Kim T.",
      "year": "2011",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "252",
      "DOI": "10.1016/j.bbamem.2011.07.048",
      "volume": "1818",
      "author": "Im W.",
      "year": "2012",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "620",
      "DOI": "10.1103/PhysRev.106.620",
      "volume": "106",
      "author": "Jaynes E. T.",
      "year": "1957",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "084107",
      "DOI": "10.1063/1.4792208",
      "volume": "138",
      "author": "Roux B.",
      "year": "2013",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp3110369"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "927",
      "DOI": "10.1002/1439-7641(20021115)3:11<927::AID-CPHC927>3.0.CO;2-Q",
      "volume": "3",
      "author": "Jeschke G.",
      "year": "2002",
      "journal-title": "Chemphyschem"
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "473",
      "DOI": "10.1007/BF03166213",
      "volume": "30",
      "author": "Jeschke G.",
      "year": "2006",
      "journal-title": "Appl. Magn. Reson."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "279",
      "DOI": "10.1016/j.jmr.2004.10.012",
      "volume": "172",
      "author": "Chiang Y. W.",
      "year": "2005",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "1545",
      "DOI": "10.1002/jcc.21287",
      "volume": "30",
      "author": "Brooks B. R.",
      "year": "2009",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "1781",
      "DOI": "10.1002/jcc.20289",
      "volume": "26",
      "author": "Phillips J. C.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "3586",
      "DOI": "10.1021/jp973084f",
      "volume": "102",
      "author": "MacKerell A. D.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "1400",
      "DOI": "10.1002/jcc.20065",
      "volume": "25",
      "author": "Mackerell A. D.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "189",
      "DOI": "10.1016/0022-2836(87)90636-X",
      "volume": "193",
      "author": "Weaver L. H.",
      "year": "1987",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "9277",
      "DOI": "10.1063/1.461157",
      "volume": "95",
      "author": "Roitberg A.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "8392",
      "DOI": "10.1021/ja993119k",
      "volume": "122",
      "author": "Simmerling C.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "5771",
      "DOI": "10.1021/ja972457n",
      "volume": "120",
      "author": "Simmerling C.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "2375",
      "DOI": "10.1063/1.432526",
      "volume": "64",
      "author": "Adelman S. A.",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1016/0021-9991(77)90098-5",
      "volume": "23",
      "author": "Ryckaert J. P.",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "10089",
      "DOI": "10.1063/1.464397",
      "volume": "98",
      "author": "Darden T.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "8577",
      "DOI": "10.1063/1.470117",
      "volume": "103",
      "author": "Essmann U.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "9161",
      "DOI": "10.1021/ja00181a020",
      "volume": "112",
      "author": "Elber R.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "33",
      "DOI": "10.1016/0263-7855(96)00018-5",
      "volume": "14",
      "author": "Humphrey W.",
      "year": "1996",
      "journal-title": "J. Mol. Graph."
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "69",
      "DOI": "10.1016/j.jmr.2012.01.004",
      "volume": "216",
      "author": "Georgieva E. R.",
      "year": "2012",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "2728",
      "DOI": "10.1038/nprot.2007.406",
      "volume": "2",
      "author": "Brunger A. T.",
      "year": "2007",
      "journal-title": "Nat. Protoc."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "2947",
      "DOI": "10.1021/bi9826310",
      "volume": "38",
      "author": "Mchaourab H. S.",
      "year": "1999",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "1859",
      "DOI": "10.1002/jcc.20945",
      "volume": "29",
      "author": "Jo S.",
      "year": "2008",
      "journal-title": "J. Comput. Chem."
    }
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