Enhanced semiempirical QM methods for biomolecular interactions

Publication date: Available online 28 February 2015 Source:Computational and Structural Biotechnology Journal Author(s): Nusret Duygu Yilmazer , Martin Korth 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.
Source: Computational and Structural Biotechnology Journal - Category: Biotechnology Source Type: research