BiophysicsbioRxivPreprint
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.
DOI 10.1101/2024.01.15.575662