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A Many-Body, Fully Polarizable Approach to QM/MM Simulations

We present a new development in quantum mechanics/molecular mechanics (QM/MM) methods by replacing conventional MM models with data-driven many-body (MB) representations rigorously derived from high-level QM calculations. The new QM/MM approach builds on top of mutually polarizable QM/MM schemes dev...

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Detalles Bibliográficos
Publicado en:J Chem Theory Comput
Autores principales: Lambros, Eleftherios, Lipparini, Filippo, Andrés Cisneros, Gerardo, Paesani, Francesco
Formato: Artigo
Lenguaje:Inglês
Publicado: 2020
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC8131112/
https://ncbi.nlm.nih.gov/pubmed/33213149
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00932
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