Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Phys Chem Chem Phys. 2007 Jan 28;9(4):448-51. doi: 10.1039/b615263e. Epub 2006 Dec 6.

Abstract

The DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.

Publication types

  • Evaluation Study

MeSH terms

  • Algorithms*
  • Biopolymers / chemistry*
  • Computer Simulation
  • Macromolecular Substances / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation

Substances

  • Biopolymers
  • Macromolecular Substances