On the ability of molecular dynamics simulation and continuum electrostatics to treat interfacial water molecules in protein-protein complexes

Interfacial waters are increasingly appreciated as playing a key role in protein-protein interactions. We report on a study of the prediction of interfacial water positions by both Molecular Dynamics and explicit solvent-continuum electrostatics based on the Dipolar Poisson-Boltzmann Langevin (DPBL)...

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Detalles Bibliográficos
Autores principales: Copie, Guillaume, Cleri, Fabrizio, Blossey, Ralf, Lensink, Marc F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5131287/
https://www.ncbi.nlm.nih.gov/pubmed/27905545
http://dx.doi.org/10.1038/srep38259

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5131287/
https://www.ncbi.nlm.nih.gov/pubmed/27905545
http://dx.doi.org/10.1038/srep38259

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