XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.
XYG3 and XYGJ-OS doubly hybrid density functionals (DHDFs) are applied to calculate intermolecular interaction energies of biological relevance. The results are compared with those of the other types of DHDFs (MC3BB and B2PLYP), as well as their dispersion corrected variants (MC3BB-D B2PLYP-D, and B2PLYP-D3), in addition to those obtained from B3LYP, B3LYP-D and B3LYP-D3. The reference data are taken from the S22, S22x5 and JSCH-2005 benchmark sets consisting mainly of DNA base pairs and amino acid pairs. The overall good agreement with the reference values of the extrapolated CCSD(T) complete basis set limit suggests that the XYG3 and XYGJ-OS functionals are valuable tools for applications in biochemistry.
Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China.
Igor Ying
IY
Zhang
Xin
X
Xu
D000641:Ammonia / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D009930:Organic Chemicals; D014867:Water; D000641:Ammonia; D004247:DNA