ATP-Binding Free Energy Simulations Reveal an Allosteric Link Between the Enzyme Active Site and Multiple Functional Protein-Protein Interaction Interfaces in Cyclin Dependent Kinase-1
K. K. Vishwakarma, U. Kolthur-Seetharam, R. Venkatramani
The paper uses molecular dynamics simulations to show that ATP binding free energy in CDK1 is affected by acetylation at the active site and reveals non-local entropy changes linked to protein-protein interactions.
bioRxiv · Jan 15, 2024 · PreprintBiophysics