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Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions
Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulatio...
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| Udgivet i: | J Comput Chem |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2015
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4575649/ https://ncbi.nlm.nih.gov/pubmed/26311531 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24045 |
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