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Determining Free-Energy Differences Through Variationally Derived Intermediates
[Image: see text] Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian 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/PMC7303968/ https://www.ncbi.nlm.nih.gov/pubmed/32392408 http://dx.doi.org/10.1021/acs.jctc.0c00106 |