DOI: 10.1021/ja971573n. Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies: Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host Molecules

Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies: Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host Molecules

10.1021/ja971573n

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

KolossvÃ¡ry, I. (1997). Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies:â Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host Molecules. Journal of the American Chemical Society, 119(42), 10233â10234.

Authors 1

István Kolossváry (first)

References 16 Referenced 29

{'key': 'ja971573nb00001/ja971573nb00001_1', 'author': 'Kolossváry I.', 'journal-title': 'J. Phys. Chem. A In press.'} / J. Phys. Chem. A In press. by Kolossváry I.
10.1016/S0006-3495(97)78756-3 / Biophys. J. by Gilson M. K. (1997)
10.1016/S1074-5521(97)90251-9 / Chem. Biol. by Gilson M. K. (1997)
10.1021/ja00031a003 / J. Am. Chem. Soc. by Lipkowitz K. B. (1992)
10.1021/ja00087a053 / J. Am. Chem. Soc. by Burger M. T. (1994)
10.1021/ja952478m / J. Am. Chem. Soc. by Kolossváry I. (1996)
10.1021/ja00315a052 / J. Am. Chem. Soc. by Weiner S. J. (1984)
10.1016/0040-4039(93)88035-H / Tetrahedron Lett. by McDonald D. Q. (1992)
10.1021/ja00172a038 / J. Am. Chem. Soc. by Still W. C. (1990)
10.1002/jcc.540110405 / J. Comput. Chem. by Mohamadi F. (1990)
{'key': 'ja971573nb00011/ja971573nb00011_1', 'first-page': '2077', 'volume': '118', 'author': 'McDonald D. Q.', 'year': '1996', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by McDonald D. Q. (1996)
{'key': 'ja971573nb00014/ja971573nb00014_1', 'first-page': '455', 'volume': '11', 'author': 'Stewart J. J. P.', 'year': '1990', 'journal-title': 'QCPE J.'} / QCPE J. by Stewart J. J. P. (1990)
{'key': 'ja971573nb00015/ja971573nb00015_1', 'author': 'Hajnal Z.', 'journal-title': 'J. Chem. Phys. Submitted for publication.'} / J. Chem. Phys. Submitted for publication. by Hajnal Z.
{'key': 'ja971573nb00016/ja971573nb00016_1', 'first-page': '2576', 'volume': '34', 'author': 'Liu R.', 'year': '1993', 'journal-title': 'Tetrahedron Lett.'} / Tetrahedron Lett. by Liu R. (1993)
{'key': 'ja971573nb00016/ja971573nb00016_2', 'first-page': '104', 'volume': '345', 'author': 'Still W. C.', 'year': '1993', 'journal-title': 'Phil. Trans. R. Soc. London A'} / Phil. Trans. R. Soc. London A by Still W. C. (1993)
10.1002/jcc.540160409 / J. Comput. Chem. by Hodge C. N. (1995)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 1:09 a.m.)
Deposited	3 years, 10 months ago (Oct. 6, 2021, 3:21 p.m.)
Indexed	1 year, 6 months ago (Feb. 20, 2024, 5:21 a.m.)
Issued	27 years, 11 months ago (Oct. 1, 1997)
Published	27 years, 11 months ago (Oct. 1, 1997)
Published Online	27 years, 10 months ago (Oct. 22, 1997)
Published Print	27 years, 11 months ago (Oct. 1, 1997)

Funders 0

None

BibTeX

@article{Kolossv_ry_1997, title={Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies: Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host Molecules}, volume={119}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja971573n}, DOI={10.1021/ja971573n}, number={42}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Kolossváry, István}, year={1997}, month=oct, pages={10233–10234} }

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