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Protein–Protein Binding Free Energy Predictions with the MM/PBSA Approach Complemented with the Gaussian-Based Method for Entropy Estimation
[Image: see text] Here, we present a Gaussian-based method for estimation of protein–protein binding entropy to augment the molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) method for computational prediction of binding free energy (ΔG). The method is termed f5-MM/PBSA/E, where “E” stand...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8991903/ https://www.ncbi.nlm.nih.gov/pubmed/35415339 http://dx.doi.org/10.1021/acsomega.1c07037 |