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Enhanced Jarzynski free energy calculations using weighted ensemble
The free energy of transitions between stable states is the key thermodynamic quantity that governs the relative probabilities of the forward and reverse reactions and the ratio of state probabilities at equilibrium. The binding free energy of a drug and its receptor is of particular interest, as it...
Guardat en:
| Publicat a: | J Chem Phys |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
AIP Publishing LLC
2020
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7544513/ https://ncbi.nlm.nih.gov/pubmed/33032408 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0020600 |
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