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A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation
[Image: see text] Binding free energy (ΔG(bind)) computation can play an important role in prioritizing compounds to be evaluated experimentally on their affinity for target proteins, yet fast and accurate ΔG(bind) calculation remains an elusive task. In this study, we compare the performance of two...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6759767/ https://www.ncbi.nlm.nih.gov/pubmed/31461271 http://dx.doi.org/10.1021/acs.jcim.9b00609 |