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Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks
Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems becaus...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6209101/ https://ncbi.nlm.nih.gov/pubmed/27552235 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00663 |
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