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Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation
[Image: see text] Calculating free energies of binding (ΔG(bind)) between ligands and their target protein is of major interest to drug discovery and safety, yet it is still associated with several challenges and difficulties. Linear interaction energy (LIE) is an efficient in silico method for ΔG(b...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7017367/ https://ncbi.nlm.nih.gov/pubmed/31894691 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00890 |
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