An alternative derivation of the equations of motion in torsion space for a branched linear chain

被引:6
|
作者
Bystroff, C [1 ]
机构
[1] Rensselaer Polytech Inst, Dept Biol, Troy, NY 12180 USA
来源
PROTEIN ENGINEERING | 2001年 / 14卷 / 11期
关键词
angle space; internal coordinates; molecular dynamics; peptides; proteins;
D O I
10.1093/protein/14.11.825
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Torsion space molecular dynamics may be more efficiently encoded if the global motions are separated from the internal motions. The equations of motion for single, noncyclic chains are shown to be first order in the backbone angle parameters when the global frame of reference is ignored and second order otherwise. Adding a simple heuristic substitute for the global motions enables the encoding of dynamics for mixed constrained/unconstrained model systems.
引用
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页码:825 / 828
页数:4
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