PMID: 9190290Feb 1, 1997Paper

A new class of models for computing receptor-ligand binding affinities

Chemistry & Biology
M K GilsonM S Head

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.

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Citations

May 16, 2007·Journal of Computer-aided Molecular Design·Anatoly M Ruvinsky
Feb 18, 2011·Journal of Computer-aided Molecular Design·Xevi BiarnésPaolo Ruggerone
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Oct 8, 2003·Journal of Computational Chemistry·Chia-En Chang, Michael K Gilson
Dec 3, 2017·Scientific Reports·Valentina DamioliStefania Mitola
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