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Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics

The funnel metadynamics method enables rigorous calculation of the potential of mean force along an arbitrary binding path and thereby evaluation of the absolute binding free energy. A problem of such physical paths is that the mechanism characterizing the binding process is not always obvious. In p...

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Detalles Bibliográficos
Autores principales: Bhakat, Soumendranath, Söderhjelm, Pär
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5239820/
https://www.ncbi.nlm.nih.gov/pubmed/27573983
http://dx.doi.org/10.1007/s10822-016-9948-6