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An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains
Recent improvements to the free energy perturbation (FEP) calculations, especially FEP+ , established their utility for pharmaceutical lead optimization. Herein, we propose a modified version of the FEP/REST (i.e., replica exchange with solute tempering) sampling protocol, based on detail studies on...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856381/ https://www.ncbi.nlm.nih.gov/pubmed/31728038 http://dx.doi.org/10.1038/s41598-019-53133-1 |