DYNAMICS OF PEPTIDES WITH FIXED GEOMETRY - KINETIC-ENERGY TERMS AND POTENTIAL-ENERGY DERIVATIVES AS FUNCTIONS OF DIHEDRAL ANGLES

被引：8

作者：

GIBSON, KD ^{[1
]}

SCHERAGA, HA ^{[1
]}

机构：

[1] CORNELL UNIV,BAKER LAB CHEM,ITHACA,NY 14853

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 04期

关键词：

D O I：

10.1002/jcc.540110407

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Expressions are derived for computing the kinetic energy of a peptide with fixed geometry, in terms of dihedral angles as generalized coordinates; other expressions required for the solution of Lagrange's equations are also presented. The peptide is regarded as held stationary at one end. We also outline the computations that are needed in calculating the components of the third derivative of a potential energy function that consists of a sum of pairwise interatomic interactions. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：487 / 492

页数：6

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