Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes
Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes
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DOI：
10.1016/s0166-1280(97)00237-6
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发表时间：
1998-02-09
期刊：
影响因子：
--
通讯作者：
McDonald, NA
中科院分区：
文献类型：
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作者：
Jorgensen, WL;McDonald, NA
通过对吡啶和二氮烯、哒嗪、嘧啶和吡嗪的测试，探索了将OPLS全原子（OPLS-AA）力场普遍扩展到杂环的方法。对于非键合相互作用，部分原子电荷从从头计算RHF/6- 31 G * 计算的静电势表面拟合获得，标准OPLS值用于Lennard-Jones参数。谐波键拉伸和角弯曲参数主要采用AMBER力场。所得的OPLS-AA力场表现良好的计算杂环的结构，杂环-水的相互作用能，和热力学性质的四种纯液体。后者的数量计算从蒙特卡洛统计力学模拟，计算的密度和汽化热的平均误差为0.8%和2.7%。还计算了吡啶和吡嗪的水合自由能，与实验数据相比，误差小于1 kcal mol（-1）。(C)1998年Elsevier Science B.V.
An approach to the general extension of the OPLS all-atom (OPLS-AA) force field to heterocycles has been explored with testing for pyridine and the diazenes, pyridazine, pyrimidine, and pyrazine. For the non-bonded interactions, the partial atomic charges are obtained from fitting to the electrostatic potential surfaces from ab initio RHF/6-31G* calculations and standard OPLS values are used for the Lennard-Jones parameters. The harmonic bond-stretching and angle-bending parameters are largely adopted from the AMBER force field. The resultant OPLS-AA force field is shown to perform well for computing the structures of the heterocycles, heterocycle-water interaction energies, and thermodynamic properties of the four pure liquids. The latter quantities were computed from Monte Carlo statistical mechanics simulations; the average errors in computed densities and heats of vaporization are 0.8% and 2.7%. Free energies of hydration were also calculated for pyridine and pyrazine, and provided errors of under 1 kcal mol(-1) in comparison to experimental data. (C) 1998 Elsevier Science B.V.