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All-atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water
Development of a pH stat to properly control solution pH in biomolecular simulations has been a long-standing goal in the community. Towards this goal recent years have witnessed the emergence of the so-called constant pH molecular dynamics methods. However, the accuracy and generality of these meth...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5713900/ https://ncbi.nlm.nih.gov/pubmed/27709966 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00552 |
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