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Comparison of free‐energy methods using a tripeptide‐water model system
We investigate the ability of several free‐energy calculation methods to combine two alchemical changes. We use Bennett acceptance ratio (BAR), thermodynamic integration (TI), extended TI (X‐TI), and enveloping distribution sampling (EDS) to perturb a water molecule, which is restrained to an amino...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6220940/ https://www.ncbi.nlm.nih.gov/pubmed/30280398 http://dx.doi.org/10.1002/jcc.25537 |