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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Detalles Bibliográficos
Autores principales: Yilmazer, Nusret Duygu, Korth, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2015
Materias:
Mini Review
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4372622/
https://www.ncbi.nlm.nih.gov/pubmed/25848495
http://dx.doi.org/10.1016/j.csbj.2015.02.004
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author Yilmazer, Nusret Duygu
Korth, Martin
author_facet Yilmazer, Nusret Duygu
Korth, Martin
author_sort Yilmazer, Nusret Duygu
collection PubMed
description 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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spelling pubmed-43726222015-04-06 Enhanced semiempirical QM methods for biomolecular interactions Yilmazer, Nusret Duygu Korth, Martin Comput Struct Biotechnol J Mini Review 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. Research Network of Computational and Structural Biotechnology 2015-02-28 /pmc/articles/PMC4372622/ /pubmed/25848495 http://dx.doi.org/10.1016/j.csbj.2015.02.004 Text en © 2015 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Mini Review
Yilmazer, Nusret Duygu
Korth, Martin
Enhanced semiempirical QM methods for biomolecular interactions
title Enhanced semiempirical QM methods for biomolecular interactions
title_full Enhanced semiempirical QM methods for biomolecular interactions
title_fullStr Enhanced semiempirical QM methods for biomolecular interactions
title_full_unstemmed Enhanced semiempirical QM methods for biomolecular interactions
title_short Enhanced semiempirical QM methods for biomolecular interactions
title_sort enhanced semiempirical qm methods for biomolecular interactions
topic Mini Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4372622/
https://www.ncbi.nlm.nih.gov/pubmed/25848495
http://dx.doi.org/10.1016/j.csbj.2015.02.004
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