A New Method for Coarse-Grained Elastic Normal-Mode Analysis.
作者： Mingyang Lu , Billy Poon , Jianpeng Ma
DOI: 10.1021/CT050307U
关键词: Sampling (statistics) 、 Normal mode 、 Conventional analysis 、 Algorithm 、 Computer science 、 Energy minimization 、 Eigenvalues and eigenvectors 、 Operations research
摘要: In this paper, we report a new method for coarse-grained elastic normal-mode analysis. The purpose is to overcome long-standing problem in the conventional analysis called tip effect that makes motional patterns (eigenvectors) of some low-frequency modes irrational. retains merits such as not requiring lengthy initial energy minimization, which always distorts structures, and also delivers substantially more accurate with no proteins any size. This improvement crucial certain types applications structural refinement or normal-mode-based sampling.
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