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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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| Gepubliceerd in: | J Chem Theory Comput |
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| Hoofdauteurs: | , , , , , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2015
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| Onderwerpen: | |
| Online toegang: | 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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