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ABSTRACT:
SUBMITTER: Khandelwal A
PROVIDER: S-EPMC2896054 | biostudies-literature | 2005 Jul
REPOSITORIES: biostudies-literature
Khandelwal Akash A Lukacova Viera V Kroll Daniel M DM Raha Soumyendu S Comez Dogan D Balaz Stefan S
The journal of physical chemistry. A 20050701 29
The linear response (LR) approximation and similar approaches belong to practical methods for estimation of ligand-receptor binding affinities. The approaches correlate experimental binding affinities with the changes upon binding of the ligand electrostatic and van der Waals energies and of solvation characteristics. These attributes are expressed as ensemble averages that are obtained by conformational sampling of the protein-ligand complex and of the free ligand by molecular dynamics or Monte ...[more]