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FREE ENERGIES OF CHEMICAL REACTIONS IN SOLUTION AND IN ENZYMES WITH AB INITIO QM/MM METHODS

Combined QM/MM methods provide an accurate and efficient energetic description of complex chemical and biological systems, leading to significant advances in the understanding of chemical reactions in solution and in enzymes. Progress in QM/MM methodology and application will be reviewed, with a foc...

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Bibliographic Details
Main Authors: Hu, Hao, Yang, Weitao
Format: Artigo
Language:Inglês
Published: 2008
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3727228/
https://ncbi.nlm.nih.gov/pubmed/18393679
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1146/annurev.physchem.59.032607.093618
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