An appraisal of molecular force fields for the representation of polypeptides
An appraisal of molecular force fields for the representation of polypeptides
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多肽表征的分子力场评估
DOI：
10.1002/jcc.540050504
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发表时间：
1984
影响因子：
3
通讯作者：
Nicola Pavitt
中科院分区：
文献类型：
--
作者：
D. Hall;Nicola Pavitt
已经测试了许多分子力学类型的力场作为能量最小值表示三种环状六肽（环-（-Ala-Ala-Gly-Gly-Ala-Gly-）、环-（-Ala-Ala-Gly-Gly-Ala-Gly-）和环-（-D-Ala-D-Ala-Gly-Gly-Gly-Gly-））的观察到的晶体结构的能力。测试中最有效的力场是最近由Kollman及其同事提出的，尽管它使用了CH，CH 2和CH 3基团的“联合”原子。莱维特提出的领域，以及Scheraga及其同事的改编，也是有效的。如果没有明确说明氢原子与电负性原子的键合，那么力场在表示上就不那么准确。
A number of force fields of the molecular mechanics type have been tested for their ability to represent as an energy minimum, the observed crystal structure for three cyclic hexapeptides, cyclo‐(‐Ala‐Ala‐Gly‐Gly‐Ala‐Gly‐), cyclo‐(‐Ala‐Ala‐Gly‐Gly‐Ala‐Gly‐), and cyclo‐(‐D‐Ala‐D‐Ala‐Gly‐Gly‐Gly‐Gly‐). The most effective force field tested was that recently proposed by Kollman and co‐workers, notwithstanding its use of “united” atoms for CH, CH2, and CH3 groups. Fields proposed by Levitt, and adaptations of that of Scheraga and co‐workers, were also effective. Force fields in which hydrogens bonded to electronegative atoms were not specified explicitly were less accurate in representation.