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QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase
Structural and energetic changes are two important characteristic properties of a chemical reaction process. In the condensed phase, studying these two properties is very challenging because of the great computational cost associated with the quantum mechanical calculations and phase space sampling....
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2007
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2600730/ https://ncbi.nlm.nih.gov/pubmed/19079734 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct600240y |
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