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Advances in QM/MM Simulations for Organic and Enzymatic Reactions

CONSPECTUS: [Image: see text] Application of combined quantum and molecular mechanical (QM/MM) methods focuses on predicting activation barriers and the structures of stationary points for organic and enzymatic reactions. Characterization of the factors that stabilize transition structures in soluti...

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Detalhes bibliográficos
Main Authors: Acevedo, Orlando, Jorgensen, William L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2880334/
https://ncbi.nlm.nih.gov/pubmed/19728702
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ar900171c
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