Calculation of ligand binding free energ
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J. Marelius; T. Hansson; J. Γ
qvist
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Article
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1998
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John Wiley and Sons
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English
β 247 KB
π 3 views
A recently developed method for predicting binding affinities in ligandαreceptor 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