Alchemical Free Energy Calculations to Investigate Protein–Protein Interactions: the Case of the CDC42/PAK1 Complex

[Image: see text] Here, we show that alchemical free energy calculations can quantitatively compute the effect of mutations at the protein–protein interface. As a test case, we have used the protein complex formed by the small Rho-GTPase CDC42 and its downstream effector PAK1, a serine/threonine kin...

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Detalles Bibliográficos
Autores principales: La Serra, Maria Antonietta, Vidossich, Pietro, Acquistapace, Isabella, Ganesan, Anand K., De Vivo, Marco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241073/
https://www.ncbi.nlm.nih.gov/pubmed/35679463
http://dx.doi.org/10.1021/acs.jcim.2c00348

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241073/
https://www.ncbi.nlm.nih.gov/pubmed/35679463
http://dx.doi.org/10.1021/acs.jcim.2c00348

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