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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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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2010
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| Assuntos: | |
| Acceso en liña: | 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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