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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...

詳細記述

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書誌詳細
出版年:J Chem Theory Comput
主要な著者: Lambros, Eleftherios, Lipparini, Filippo, Andrés Cisneros, Gerardo, Paesani, Francesco
フォーマット: Artigo
言語:Inglês
出版事項: 2020
主題:
オンライン・アクセス: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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