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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Elsevier
2015-01-01
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| Series: | Computational and Structural Biotechnology Journal |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2001037015000082 |
| _version_ | 1819266094661107712 |
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| author | Nusret Duygu Yilmazer Martin Korth |
| author_facet | Nusret Duygu Yilmazer Martin Korth |
| author_sort | Nusret Duygu Yilmazer |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-23T20:55:49Z |
| format | Article |
| id | doaj.art-4256186a6a5844b788628155ac6b111e |
| institution | Directory Open Access Journal |
| issn | 2001-0370 |
| language | English |
| last_indexed | 2024-12-23T20:55:49Z |
| publishDate | 2015-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational and Structural Biotechnology Journal |
| spelling | doaj.art-4256186a6a5844b788628155ac6b111e2022-12-21T17:31:31ZengElsevierComputational and Structural Biotechnology Journal2001-03702015-01-0113C16917510.1016/j.csbj.2015.02.004Enhanced semiempirical QM methods for biomolecular interactionsNusret Duygu YilmazerMartin KorthRecent 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.http://www.sciencedirect.com/science/article/pii/S2001037015000082Computational chemistryBiomolecular interactionsSemi-empirical QM methodsDispersion interactionsHydrogen-bond-interactions |
| spellingShingle | Nusret Duygu Yilmazer Martin Korth Enhanced semiempirical QM methods for biomolecular interactions Computational and Structural Biotechnology Journal Computational chemistry Biomolecular interactions Semi-empirical QM methods Dispersion interactions Hydrogen-bond-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 | Computational chemistry Biomolecular interactions Semi-empirical QM methods Dispersion interactions Hydrogen-bond-interactions |
| url | http://www.sciencedirect.com/science/article/pii/S2001037015000082 |
| work_keys_str_mv | AT nusretduyguyilmazer enhancedsemiempiricalqmmethodsforbiomolecularinteractions AT martinkorth enhancedsemiempiricalqmmethodsforbiomolecularinteractions |