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

10.4231/GJK2-VB81

Andres S Urbina , Lyudmila V Slipchenko

08/16/2024

The Effective Fragment Potential (EFP) method is applied to structures derived from classical Molecular Dynamics (MD) simulations to investigate protein-ligand interactions of CDK2-ligand complexes.

EFP Fragmentation Ligand ranking Protein-ligand interactions Structure-based drug design