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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...
Gorde:
| Argitaratua izan da: | J Chem Theory Comput |
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| Egile Nagusiak: | , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2018
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| Gaiak: | |
| Sarrera elektronikoa: | 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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