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Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
We present for the first time scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the...
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| Vydáno v: | J Chem Theory Comput |
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| Hlavní autoři: | , , , , , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2015
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4621208/ https://ncbi.nlm.nih.gov/pubmed/26516318 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500998q |
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