Rationalizing Protein-Ligand Interactions via the Effective Fragment Potential Method and Structural Data from Classical Molecular Dynamics

10.4231/6BSR-N426

Andres S Urbina , Lyudmila V Slipchenko

01/23/2025

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.

Cyclin-dependent kinase 2 Noncovalent interactions Pair interaction energy decomposition analysis Protein-ligand interactions Solution chemistry Structure-based drug design