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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...
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| Published in: | J Chem Phys |
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| Main Authors: | , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
AIP Publishing LLC
2020
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| Subjects: | |
| Online Access: | 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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