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Quantum Mechanics / Molecular Mechanics Method combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations
We developed a new multi-resolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is main...
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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/PMC4977206/ https://ncbi.nlm.nih.gov/pubmed/26930454 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01107 |
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