Describing weak interactions of biomolecules with dispersion-corrected density functional theory.
Interaction energies of the biomolecules in the JSCH-2005 database are calculated with density functional theory using the exchange-correlation functional BLYP augmented with dispersion-corrected atom-centered potentials (DCACPs). The results are in excellent agreement with extrapolated CCSD(T) complete basis set limit references with unsigned mean errors of less than 1.6 kcal mol(-1). Geometry optimisations all reach stable configurations that are close to the MP2-optimised reference geometries.
Lin
I-Chun
IC
Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Rothlisberger
Ursula
U
D006860:Hydrogen Bonding; D009696:Nucleic Acids / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*
D009696:Nucleic Acids; D011506:Proteins