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Optimization of Alchemical Pathways Using Extended Thermodynamic Integration
[Image: see text] Thermodynamic integration (TI) is a commonly used method to determine free-energy differences. One of its disadvantages is that many intermediate λ-states need to be sampled in order to be able to integrate accurately over ⟨∂H/∂λ⟩. Here, we use the recently introduced extended TI t...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7872317/ https://www.ncbi.nlm.nih.gov/pubmed/33351609 http://dx.doi.org/10.1021/acs.jctc.0c01170 |