QSiCR - Quantitative Structure induced-Conformation Relationship

Modeling and Selection of Flexible Proteins for Structure‐Based Drug Design: Backbone and Side Chain Movements in p38 MAPK

Receptor rearrangement upon ligand binding (induced fit) is a major stumbling block in docking and virtual screening. Even though numerous studies have stressed the importance of including protein flexibility in ligand docking, currently available …

A Novel Computational Analysis of Ligand-Induced Conformational Changes in the ATP Binding Sites of Cyclin Dependent Kinases

Protein kinases in general are known to be very flexible macromolecules. In this article, the conformational plasticity of the ATP binding site in cyclin dependent kinases is analyzed. Movement of the two lysine residues lining the ATP binding site …