AN ALL ATOM FORCE-FIELD FOR SIMULATIONS OF PROTEINS AND NUCLEIC-ACIDS
AN ALL ATOM FORCE-FIELD FOR SIMULATIONS OF PROTEINS AND NUCLEIC-ACIDS
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DOI：
10.1002/jcc.540070216
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发表时间：
1986-04-01
影响因子：
3
通讯作者：
CASE, DA
中科院分区：
文献类型：
--
作者：
WEINER, SJ;KOLLMAN, PA;CASE, DA
本文提出了一个全原子势能函数，用于蛋白质和核酸的模拟。这一工作是SJ Weiner等在J. Amer.Chem.Soc.，106，765（1984）中所述。我们函数的参数是基于对乙烷、丙烷、正丁烷、二甲醚、甲基乙基醚、四氢呋喃、咪唑、吲哚、脱氧腺苷、碱基配对的磷酸二核苷、腺嘌呤、鸟嘌呤、尿嘧啶、胞嘧啶、胸腺嘧啶、胰岛素和肌红蛋白的计算。我们还使用这些参数进行了第一次一般的振动分析的所有五个核酸碱基的分子力学势的方法。
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 SJ 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.