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How Good is Jarzynski’s Equality for Computer-Aided Drug Design?
[Image: see text] Accurate determination of the binding affinity of the ligand to the receptor remains a difficult problem in computer-aided drug design. Here, we study and compare the efficiency of Jarzynski’s equality (JE) combined with steered molecular dynamics and the linear interaction energy...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590978/ https://www.ncbi.nlm.nih.gov/pubmed/32484689 http://dx.doi.org/10.1021/acs.jpcb.0c02009 |