Mini Review
Enhanced semiempirical QM methods for biomolecular interactions

https://doi.org/10.1016/j.csbj.2015.02.004Get rights and content
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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

Computational chemistry
Biomolecular interactions
Semi-empirical QM methods
Dispersion interactions
Hydrogen-bond-interactions

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