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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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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2020
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| 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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