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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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: Lipparini, Filippo, Lagardère, Louis, Raynaud, Christophe, Stamm, Benjamin, Cancès, Eric, Mennucci, Benedetta, Schnieders, Michael, Ren, Pengyu, Maday, Yvon, Piquemal, Jean-Philip
Format: Artigo
Sprog:Inglês
Udgivet: 2015
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Article
Online adgang: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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