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Postprocessing of molecular docking poses using binding free energy calculations

โœ Scribed by Kanin Wichapong; Wolfgang Sippl

Book ID
115027640
Publisher
BioMed Central
Year
2012
Tongue
English
Weight
72 KB
Volume
4
Category
Article
ISSN
1758-2946

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Calculation of ligand binding free energ
Calculation of ligand binding free energies from molecular dynamics simulations
โœ J. Marelius; T. Hansson; J. ร…qvist ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 247 KB ๐Ÿ‘ 3 views

A recently developed method for predicting binding affinities in ligandแŽ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