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On Calculating Free Energy Differences Using Ensembles of Transition Paths
The free energy of a process is the fundamental quantity that determines its spontaneity or propensity at a given temperature. In particular, the binding free energy of a drug candidate to its biomolecular target is used as an objective quantity in drug design. Recently, binding kinetics—rates of as...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Frontiers Media S.A.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7291376/ https://www.ncbi.nlm.nih.gov/pubmed/32582764 http://dx.doi.org/10.3389/fmolb.2020.00106 |