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Free energy from constrained molecular dynamics

✍ Scribed by Sprik, Michiel; Ciccotti, Giovanni


Book ID
120013478
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
445 KB
Volume
109
Category
Article
ISSN
0021-9606

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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