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Processing Multi-mode Binding Situations in Simulation-based Prediction of Ligand-Macromolecule Affinities

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 solvat...

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Detalhes bibliográficos
Main Authors: Khandelwal, Akash, Lukacova, Viera, Kroll, Daniel M., Raha, Soumyendu, Comez, Dogan, Balaz, Stefan
Formato: Artigo
Idioma:Inglês
Publicado em: 2005
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2896054/
https://ncbi.nlm.nih.gov/pubmed/16833982
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp051105x
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