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Enhanced semiempirical QM methods for biomolecular interactions
Nusret Duygu Yilmazer1, Martin Korth1
1Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany.
None:
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.
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