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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
In this work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. We extend the capabilities of our hybrid framework, combining the Gaussian and Tinker/Tinker-HP packages in the context of the AMOEBA...
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| 出版年: | Chem Sci |
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| 主要な著者: | , , , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Royal Society of Chemistry
2019
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6677116/ https://ncbi.nlm.nih.gov/pubmed/31588288 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc01745c |
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