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Construction of the Free Energy Landscape of Peptide Aggregation from Molecular Dynamics Simulations

โœ Scribed by Riccardi, Laura; Nguyen, Phuong H.; Stock, Gerhard


Book ID
111901559
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
418 KB
Volume
8
Category
Article
ISSN
1549-9618

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A recently developed method for predicting binding affinities in ligandแސreceptor 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