An all atom force field for simulations of proteins and nucleic acids

作者：Scott J. Weiner, Peter A. Kollman, Dzung T. Nguyen, David A. Case · 发表于：Journal of Computational Chemistry · 年份：1986 · DOI：10.1002/jcc.540070216 · 被引用次数：3447 · 研究领域：Protein Structure and Dynamics、DNA and Nucleic Acid Chemistry、Crystallography and molecular interactions

Abstract We 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.