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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

[Image: see text] Binding free energy calculations predict the potency of compounds to protein binding sites in a physically rigorous manner and see broad application in prioritizing the synthesis of novel drug candidates. Relative binding free energy (RBFE) calculations have emerged as an industry-...

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Detalles Bibliográficos
Autores principales: Baumann, Hannah M., Dybeck, Eric, McClendon, Christopher L., Pickard, Frank C., Gapsys, Vytautas, Pérez-Benito, Laura, Hahn, David F., Tresadern, Gary, Mathiowetz, Alan M., Mobley, David L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413862/
https://www.ncbi.nlm.nih.gov/pubmed/37487138
http://dx.doi.org/10.1021/acs.jctc.3c00282