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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...
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| Veröffentlicht in: | Sci Rep |
|---|---|
| Hauptverfasser: | , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Nature Publishing Group UK
2019
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6856381/ https://ncbi.nlm.nih.gov/pubmed/31728038 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-53133-1 |
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