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Predicting Binding Modes from Free Energy Calculations

✍ Scribed by Nervall, Martin; Hanspers, Peter; Carlsson, Jens; Boukharta, Lars; Åqvist, Johan


Book ID
125968430
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
986 KB
Volume
51
Category
Article
ISSN
0022-2623

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Calculation of ligand binding free energ
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A recently developed method for predicting binding affinities in ligand᎐receptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali