| Literature DB >> 22183545 |
Hugo Gutiérrez-de-Terán1, Johan Aqvist.
Abstract
A broad range of computational methods exist for the estimation of ligand-protein binding affinities. In this chapter we will provide a guide to the linear interaction energy (LIE) method for binding free energy calculations, focusing on the drug design problem. The method is implemented in combination with molecular dynamics (MD) sampling of relevant conformations of the ligands and complexes under consideration. The detailed procedure for MD sampling is followed by key notes in order to properly analyze such sampling and obtain sufficiently accurate estimations of ligand-binding affinities.Mesh：
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Year: 2012 PMID： 22183545 DOI： 10.1007/978-1-61779-465-0_20
Source DB: PubMed Journal: Methods Mol Biol ISSN： 1064-3745