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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo
[Image: see text] The ability of grand canonical Monte Carlo (GCMC) to create and annihilate molecules in a given region greatly aids the identification of water sites and water binding free energies in protein cavities. However, acceptance rates without the application of biased moves can be low, r...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2017
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5729546/ https://ncbi.nlm.nih.gov/pubmed/29091438 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00738 |
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