SCHEDULED MAINTENANCE
Describing weak interactions of biomolecules with dispersion-corrected density functional theory†
Abstract
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.
- This article is part of the themed collection: Stacking interactions
Please wait while we load your content...
