Tailored Parameterization of the LIE Method for Calculating the Binding Free Energy of Vps34–Inhibitor Complexes

[Image: see text] Vps34 is the only isoform of the PI3K family in fungi, making this protein an attractive target to develop new treatments against pathogenic fungi. The high structural similarity between the active sites of the human and fungal Vps34 makes repurposing of human Vps34 inhibitors an a...

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Detalles Bibliográficos
Autores principales: Valdés-Tresanco, Mario S., Valdés-Tresanco, Mario E., Rubio-Carrasquilla, Marcela, Valiente, Pedro A., Moreno, Ernesto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582068/
https://www.ncbi.nlm.nih.gov/pubmed/34778624
http://dx.doi.org/10.1021/acsomega.1c03582

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582068/
https://www.ncbi.nlm.nih.gov/pubmed/34778624
http://dx.doi.org/10.1021/acsomega.1c03582

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