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一种经验性分子间和构象势能函数的新方法。II. 在晶体堆积、旋转势垒和构象分析中的应用。

A new approach to empirical intermolecular and conformational potential energy functions. II. Applications to crystal packing, rotational barriers, and conformational analysis.

作者信息

Burgess A W, Shipman L L, Scheraga H A

出版信息

Proc Natl Acad Sci U S A. 1975 Mar;72(3):854-8. doi: 10.1073/pnas.72.3.854.

DOI:10.1073/pnas.72.3.854
PMID:1055384
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC432419/
Abstract

An empirical potential energy function based on the interactions of electrons and nuclei (EPEN) has been tested on molecules other than those used for its parameterization. The results indicate that this energy function is able to predict reliably the lowest energy conformations, the potential energy differences between conformations, rotational barrier heights, and dipole moments for a series of alkanes, amines, alcohols, and carbohydrates. Crystal packing studies on n-hexane, n-octane, methylamine, methanol, and alpha-d-glucose, using this same potential, indicate that it is also reliable for calculating intermolecular interaction energies and low-energy orientations.

摘要

一种基于电子与原子核相互作用的经验势能函数（EPEN）已在用于参数化的分子以外的其他分子上进行了测试。结果表明，该能量函数能够可靠地预测一系列烷烃、胺、醇和碳水化合物的最低能量构象、构象之间的势能差、旋转势垒高度和偶极矩。使用相同势能对正己烷、正辛烷、甲胺、甲醇和α-D-葡萄糖进行的晶体堆积研究表明，它在计算分子间相互作用能和低能量取向方面也是可靠的。

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本文引用的文献

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Semiempirical energy calculations on model compounds of polypeptides. Crystal structures of DL-acetylleucine N-methylamide and DL-acetyl-amino-n-butyric acid N-methylamide.多肽模型化合物的半经验能量计算。DL-乙酰亮氨酸N-甲基酰胺和DL-乙酰氨基正丁酸N-甲基酰胺的晶体结构。
Biopolymers. 1972 Jan;11(1):105-17. doi: 10.1002/bip.1972.360110108.
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Energy functions for peptides and proteins. II. The amide hydrogen bond and calculation of amide crystal properties.
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Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals.肽和蛋白质的能量函数。I. 包括来自酰胺晶体氢键的一致力场的推导。
J Am Chem Soc. 1974 Aug 21;96(17):5319-27. doi: 10.1021/ja00824a004.

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