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Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems
An increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-...
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| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , , , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2017
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5726918/ https://ncbi.nlm.nih.gov/pubmed/29111720 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00875 |
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