Exploring CDK2-Ligand Interactions Using the Effective Fragment Potential Method and Molecular Dynamics Simulations

<p>This archive contains the structure and topology files necessary for running molecular dynamics (MD) simulations of 10 CDK2-ligand complexes. The structure of the CDK2 receptor used corresponds to the inactive conformation. For the CDK2-62K complex (4fkw directory), the archive includes cluster analysis results and the solvation shell structure file for the largest cluster. Additionally, for this specific case,  EFP parameter files and the corresponding LibEFP input and output files are provided. </p>

<p> </p>

<p>The archive also contains the hybrid EFP parameter files of capped amino acids obtained from the structural data corresponding to set B for each of the the 7 ligands analyzed in the main paper. </p>