A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

As part of the SAMPL5 blinded experiment, we computed the absolute binding free energies of 22 host–guest complexes employing a novel approach based on the BEDAM single-decoupling alchemical free energy protocol with parallel replica exchange conformational sampling and the AGBNP2 implicit solvation...

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Publicat a:J Comput Aided Mol Des
Autors principals: Pal, Rajat Kumar, Haider, Kamran, Kaur, Divya, Flynn, William, Xia, Junchao, Levy, Ronald M, Taran, Tetiana, Wickstrom, Lauren, Kurtzman, Tom, Gallicchio, Emilio
Format: Artigo
Idioma:Inglês
Publicat: 2016
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Article
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5477994/
https://ncbi.nlm.nih.gov/pubmed/27696239
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9956-6
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