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A forcefield with discrete displaceable waters and desolvation entropy for hydrated ligand docking

In modeling ligand-protein interactions, the representation and role of water is of great importance. We introduce a forcefield and hydration docking method that enables the automated prediction of waters mediating the binding of ligands with target proteins. The method presumes no prior knowledge o...

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Bibliografiske detaljer
Main Authors: Forli, Stefano, Olson, Arthur J.
Format: Artigo
Sprog:Inglês
Udgivet: 2012
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3319101/
https://ncbi.nlm.nih.gov/pubmed/22148468
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm2005145
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