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Free Energy Simulations of Ligand Binding to the Aspartate Transporter GltPh

✍ Scribed by Heinzelmann, Germano; Baştuğ, Turgut; Kuyucak, Serdar


Book ID
119209184
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
532 KB
Volume
101
Category
Article
ISSN
0006-3495

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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