THEORY OF MACROMOLECULE-LIGAND INTERACTIONS

被引：49

作者：

KOLLMAN, PA

机构：

[1] PA Kollman, University of California, San Francisco

来源：

CURRENT OPINION IN STRUCTURAL BIOLOGY | 1994年 / 4卷 / 02期

关键词：

D O I：

10.1016/S0959-440X(94)90315-8

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：

Modeling macromolecule-ligand interactions correctly is a considerable computational challenge. In the past two years, progress has been made in qualitative modeling of such interactions, using databases and computational screening. These have been useful in drug design. Computational simulations of the time scale and dynamics of ligand encounter complexes with diffusion equation methods have found exciting applications on protein-ligand systems. Finally, the applications of molecular dynamics and free energy calculations to study protein-ligand interactions and protein stability have led to new insights into the energetics and structures of such complexes.

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页码：240 / 245

页数：6

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