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Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correcti...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6910592/ https://ncbi.nlm.nih.gov/pubmed/29096448 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5006882 |
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