Comparison of molecular mechanics, semi-empirical quantum mechanical, and density functional theory methods for scoring protein-ligand interactions

J Phys Chem B. 2013 Jul 11;117(27):8075-84. doi: 10.1021/jp402719k. Epub 2013 Jun 25.

Abstract

Correctly ranking protein-ligand interactions with respect to overall free energy of binding is a grand challenge for virtual drug design. Here we compare the performance of various quantum chemical approaches for tackling this so-called "scoring" problem. Relying on systematically generated benchmark sets of large protein/ligand model complexes based on the PDBbind database, we show that the performance depends first of all on the general level of theory. Comparing classical molecular mechanics (MM), semiempirical quantum mechanical (SQM), and density functional theory (DFT) based methods, we find that enhanced SQM approaches perform very similar to DFT methods and substantially different from MM potentials.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Databases, Protein
  • Ligands*
  • Molecular Dynamics Simulation*
  • Protein Binding
  • Proteins / chemistry*
  • Proteins / metabolism
  • Quantum Theory*
  • Thermodynamics

Substances

  • Ligands
  • Proteins