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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...
Uloženo v:
| Vydáno v: | J Cheminform |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Springer International Publishing
2019
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6444553/ https://ncbi.nlm.nih.gov/pubmed/30941533 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0348-5 |
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