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Standard binding free energies from computer simulations: What is the best strategy?

Accurate prediction of standard binding free energies describing protein:ligand association remains a daunting computational endeavor. This challenge is rooted to a large extent in the considerable changes in conformational, translational and rotational entropies underlying the binding process that...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Gumbart, James C., Roux, Benoît, Chipot, Christophe
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2012
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC3685508/
https://ncbi.nlm.nih.gov/pubmed/23794960
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3008099
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