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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...
Kaydedildi:
| Yayımlandı: | J Chem Theory Comput |
|---|---|
| Asıl Yazarlar: | , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
American
Chemical Society
2020
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| Online Erişim: | 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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