A new class of models for computing receptor-ligand binding affinities.
作者信息
Gilson M K, Given J A, Head M S
机构信息
Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Drive, Rockville, MD 20850 USA.
出版信息
Chem Biol. 1997 Feb;4(2):87-92. doi: 10.1016/s1074-5521(97)90251-9.
PMID:9190290
Abstract
Models for predicting the binding affinities of molecules in solution are either very detailed, making them computationally intensive and hard to test, or very simple, and thus less informative than one might wish. A new class of models that focus on the predominant states of the binding molecules promise to capture the essential physics of binding at modest computational cost.
摘要
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