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Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks
[Image: see text] Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6233882/ https://ncbi.nlm.nih.gov/pubmed/29438614 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01195 |
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