creator: Andres S Urbina, 0000-0001-6482-4736
Total is 2 Results
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
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
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