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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)...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2016
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| Materias: | |
| 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 |