Semiempirical methods could offer a feasible compromise between ab initio and empirical approaches for the calculation of large molecules with biological relevance. A key problem for attempts in this direction is the rather bad performance of current semiempirical methods for noncovalent interactions, especially hydrogen-bonding. On the basis of the recently introduced PM6-DH method, which includes empirical corrections for dispersion (D) and hydrogen-bond (H) interactions, we have developed an improved and transferable H-bonding correction for semiempirical quantum chemical methods. The performance of the improved correction is evaluated for PM6, AM1, OM3, and SCC-DFTB (enhanced by standard empirical dispersion corrections) with several test sets for noncovalent interactions and is shown to reach the quality of current DFT-D approaches for these types of problems.

Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Systems 16610 Prague 6 Czech Republic Department of Physical and Theoretical Chemistry Faculty of Natural Sciences Comenius University 84215 Bratislava 4 Slovak Republic and Department of Physical Chemistry Palacky University 771 46 Olomouc Czech Republic

Citace poskytuje Crossref.org

The accuracy of quantum chemical methods for large noncovalent complexes

Structural basis for inhibition of cathepsin B drug target from the human blood fluke, Schistosoma mansoni

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors