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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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Dettagli Bibliografici
Pubblicato in:J Comput Chem
Autori principali: Vilseck, Jonah Z., Kostal, Jakub, Tirado-Rives, Julian, Jorgensen, William L.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2015
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Accesso online: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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