Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418630 | Journal of Molecular Structure: THEOCHEM | 2008 | 14 Pages |
Abstract
This paper is focused on a computational study of an inhibitor which shows good selectivity for CDK4 relative to CDK2. Using molecular dynamics and free-energy calculations, the main protein residues interacting with the ligand are identified, the conformational and dynamical changes are established, the role of H bonds is examined and the binding free energies are obtained for both complexes. Differences in binding mode are discussed and related to selectivity.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Li Aixiao, Barbault Florent, Maurel François, Delamar Michel, Wang Baoshan,