Enhanced semiempirical QM methods for biomolecular interactions

Comput Struct Biotechnol J. 2015 Feb 28:13:169-75. doi: 10.1016/j.csbj.2015.02.004. eCollection 2015.

Abstract

Recent successes and failures of the application of 'enhanced' semiempirical QM (SQM) methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) and hydrogen-bond (H) correction terms. We find that the accuracy of SQM-DH methods for non-covalent interactions is very often reported to be comparable to dispersion-corrected density functional theory (DFT-D), while computation times are about three orders of magnitude lower. SQM-DH methods thus open up a possibility to simulate realistically large model systems for problems both in life and materials science with comparably high accuracy.

Keywords: Biomolecular interactions; Computational chemistry; Dispersion interactions; Hydrogen-bond-interactions; Semi-empirical QM methods.

Publication types

  • Review