Enhanced semiempirical QM methods for biomolecular interactions

Enhanced semiempirical QM methods for biomolecular interactions

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 oft...

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Bibliographic Details
Main Authors: Nusret Duygu Yilmazer, Martin Korth
Format: Article
Language:English
Published: Elsevier 2015-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
Computational chemistry
Biomolecular interactions
Semi-empirical QM methods
Dispersion interactions
Hydrogen-bond-interactions
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037015000082
Description
Summary: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.
ISSN:2001-0370

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