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Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor
Calculation of the absolute free energy of binding (ΔG(bind)) for a complex in solution is challenging owing to the need for adequate configurational sampling and an accurate energetic description, typically with a force field (FF). In this study, Monte Carlo (MC) simulations with improved side-chai...
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| Pubblicato in: | J Phys Chem B |
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| Autori principali: | , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2019
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7932129/ https://ncbi.nlm.nih.gov/pubmed/31553604 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.9b07588 |
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