Scott J. Weiner1, Peter A. Kollman1, Dzung T. Nguyen2, David A. Case2
1Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143
2Department of Chemistry, University of California, Davis, California 95616
Tóm tắt
AbstractWe present an all atom potential energy function for the simulation of proteins and nucleic acids. This work is an extension of the CH united atom function recently presented by S.J. Weiner et al. J. Amer. Chem. Soc., 106, 765 (1984). The parameters of our function are based on calculations on ethane, propane, n−butane, dimethyl ether, methyl ethyl ether, tetrahydrofuran, imidazole, indole, deoxyadenosine, base paired dinucleoside phosphates, adenine, guanine, uracil, cytosine, thymine, insulin, and myoglobin. We have also used these parameters to carry out the first general vibrational analysis of all five nucleic acid bases with a molecular mechanics potential approach.
