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QligFEP: an automated workflow for small molecule free energy calculations in Q
The process of ligand binding to a biological target can be represented as the equilibrium between the relevant solvated and bound states of the ligand. This which is the basis of structure-based, rigorous methods such as the estimation of relative binding affinities by free energy perturbation (FEP...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6444553/ https://www.ncbi.nlm.nih.gov/pubmed/30941533 http://dx.doi.org/10.1186/s13321-019-0348-5 |