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Cited by 13,103

The DOI matches its Crossref record.

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Cornell, Wendy D., Cieplak, Piotr, Bayly, Christopher I., Gould, Ian R., Merz, Kenneth M., Ferguson, David M., Spellmeyer, David C., Fox, Thomas, Caldwell, James W., Kollman, Peter A.·1995·Journal of the American Chemical Society
DOI 10.1021/ja00124a002
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Abstract

Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases. This effective two-body force field is the successor to the Weiner et al. force field and was developed with some of the same philosophies, such as the use of a simple diagonal potential function and electrostatic potential fit atom centered charges. The need for a 10-12 function for representing hydrogen bonds is no longer necessary due to the improved performance of the new charge model and new van der Waals parameters. These new charges are determined using a 6-31G * basis set and restrained electrostatic potential (RESP) fitting and have been shown to reproduce interaction energies, free energies of solvation, and conformational energies of simple small molecules to a good degree of accuracy. Furthermore, the new RESP charges exhibit less variability as a function of the molecular conformation used in the charge determination. The new van der Waals parameters have been derived from liquid simulations and include hydrogen parameters which take into account the effects of any geminal electronegative atoms. The bonded parameters developed by Weiner et al. were modified as necessary to reproduce experimental vibrational frequencies and structures. Most of the simple dihedral parameters have been retained from Weiner et al., but a complex set of 4 and yj parameters which do a good job of reproducing the energies of the low-energy conformations of glycyl and alanyl dipeptides has been developed for the peptide backbone.

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Metadata

Authors
Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W., & Kollman, P. A.
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
1995-05
Volume
117
Issue
19
Pages
5179-5197
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja00124a002
OpenAlex
W2122199548
Cited by
13,103
References
0
FWCI
48.67
Type
journal article
Language
en
Open access
closed

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