APPLICATION OF SYSTEMATIC CONFORMATIONAL SEARCH TO PROTEIN MODELING

被引：46

作者：

BRUCCOLERI, RE

机构：

[1] Macromoleculer Modeling, Bristol-Myers Squibb Pharmaceutical Research Institute, Princeton, NJ 08543

来源：

MOLECULAR SIMULATION | 1993年 / 10卷 / 2-6期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

CONFORMATIONAL SEARCH; PROTEIN MODELING; HOMOLOGY MODELING; CONGEN; PREDICTION OF PROTEIN FOLDING;

D O I：

10.1080/08927029308022163

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Systematic conformational search is a powerful tool in the modeling of proteins and peptides. As a deterministic method for sampling comformational space, it provides an efficient mechanism for finding global energy minima. The program CONGEN has been developed to use conformational search in conjunction with other modeling methods. The search operators in CONGEN can be combined in arbitrary ways, and therefore, they can applied to a wide variety of problems. Typical applications include homology modeling, construction of protein coordinates from C(alpha) positions, sidechain placement, peptide structure modeling, derivation of three-dimensional structure from NMR constraints, etc. In this paper, a detailed description will be provided of its conformational search capabilities and its previous applications to protein modeling.

引用

页码：151 / 174

页数：24

共 89 条

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