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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...
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| Izdano u: | Front Mol Biosci |
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| Glavni autori: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Frontiers Media S.A.
2020
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7291376/ https://ncbi.nlm.nih.gov/pubmed/32582764 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2020.00106 |
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