A SELF-CONSISTENT MEAN-FIELD APPROACH TO SIMULTANEOUS GAP CLOSURE AND SIDE-CHAIN POSITIONING IN HOMOLOGY MODELING

被引：72
作者：
KOEHL, P
DELARUE, M
机构：
[1] INST PASTEUR, IMMUNOL STRUCT LAB, F-75015 PARIS, FRANCE
[2] IBMC, CNRS, UPR 9002, F-67084 STRASBOURG, FRANCE
来源：
NATURE STRUCTURAL BIOLOGY | 1995年 / 2卷 / 02期
关键词：
D O I：
10.1038/nsb0295-163
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：
A new computational procedure which simultaneously provides gap closure and side-chain positioning in homology modelling is described, It uses a database search scheme to generate fragments to model gaps, a rotamer library to define side-chain conformations, and iteratively refines a conformational matrix CM, such that its elements CM(i,j,0) and CM(i,j,k) give the probabilities that the backbone of residue i adopts the conformation described by fragment j and that its side-chain adopts the conformation of its possible rotamer k. Each residue experiences the average of all possible environments, weighted by their respective probabilities. The method converges, thereby deserving the name of 'self consistent mean field' approach.
引用
收藏
页码：163 / 170
页数：8
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