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Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations
Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can be used to compute binding affinity differences between molecules in a congeneric series. It has show...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9549959/ https://www.ncbi.nlm.nih.gov/pubmed/36225254 http://dx.doi.org/10.3389/fmolb.2022.972162 |