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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....
Wedi'i Gadw mewn:
| Prif Awduron: | , , |
|---|---|
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2007
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| Pynciau: | |
| Mynediad Ar-lein: | 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 |
| Tagiau: |
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