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Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model
[Image: see text] Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling a...
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| Hlavní autor: | |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American
Chemical Society
2014
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4132848/ https://ncbi.nlm.nih.gov/pubmed/25136268 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500109m |
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