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Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant ab initio QM/MM Free Energy Surfaces
Understanding the nature of the free energy surfaces for phosphate hydrolysis is a prerequisite for understanding the corresponding key chemical reactions in biology. Here the challenge has been to move to careful ab initio QM/MM (QM(ai)/MM) free energy calculations, where obtaining converging resul...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3797183/ https://ncbi.nlm.nih.gov/pubmed/23601038 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp4020146 |
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