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Calculation of absolute protein–ligand binding free energy from computer simulations

A general methodology for calculating the equilibrium binding constant of a flexible ligand to a protein receptor is formulated on the basis of potentials of mean force. The overall process is decomposed into several stages that can be computed separately: the free ligand in the bulk is first restra...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Woo, Hyung-June, Roux, Benoît
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: National Academy of Sciences 2005
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC1100764/
https://ncbi.nlm.nih.gov/pubmed/15867154
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0409005102
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