Computational analysis for residue-specific CDK2-inhibitor bindings

• Published in: Chinese journal of chemical physics Vol. 32; no. 1; pp. 134 - 142
• Main Authors: Yang, Yun-peng, He, Li-ping, Bao, Jing-xiao, Qi, Yi-fei, Zhang, John Z. H.
• Format: Journal Article
• Language: English
• Published: NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China 01.02.2019; Department of Chemistry, New York University, NY, NY 10003, USA; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China%School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062,China; School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062,China%School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062,China
• Subjects: MD simulation; Inhibitor; Binding free energy; CDK2; Hot-spot residue

Cyclin-dependent kinase 2 (CDK2) is a key macromolecule in cell cycle regulation. In cancer cells, CDK2 is often overexpressed and its inhibition is an effective therapy of many cancers including breast carcinomas, leukemia, and lymphomas. Quantitative characterization of the interactions between CD...