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Artificial reaction coordinate “tunneling” in free energy calculations: the catalytic reaction of RNase H
We describe a method for the systematic improvement of reaction coordinates in quantum mechanical / molecular mechanical (QM/MM) calculations of reaction free energy profiles. In umbrella-sampling free energy calculations, a biasing potential acting on a chosen reaction coordinate is used to sample...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3098573/ https://ncbi.nlm.nih.gov/pubmed/19462398 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21312 |
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