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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...
Gorde:
| Argitaratua izan da: | J Chem Inf Model |
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| Egile Nagusiak: | , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
American Chemical
Society
2019
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| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6759767/ https://ncbi.nlm.nih.gov/pubmed/31461271 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00609 |
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