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Article

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

Journal of chemical information and modeling - 27 Jun 2022

La Serra Maria Antonietta, Vidossich Pietro, Acquistapace Isabella, Ganesan Anand K, De Vivo Marco

Abstract excerpt

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 kinase. Notably, the CDC42/PAK1 complex offers a wealth of structural, mutagenesis, and binding affinity data because of its central role...

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Identifiers

PMID: 35679463
DOI: 10.1021/acs.jcim.2c00348
PMCID: PMC9241073

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