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
Krishna Kant Vishwakarma, Ullas Kolthur‐Seetharam, Ravindra 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.