Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method : applications to structural and energetic analysis
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 565-581, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 5 vom: 15. Apr., Seite 565-81 |
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| Weitere Verfasser: | , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Bacterial Proteins Water 059QF0KO0R Aspartic Acid 30KYC7MIAI Glutamic Acid 3KX376GY7L Histidine 4QD397987E mehr... |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 565-581, 2003 Parameters for the zinc ion have been developed in the self-consistent charge density functional tight-binding (SCC-DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of zinc in biological systems (cysteine, histidine, glutamic/aspartic acids, and water) and active site models for a number of enzymes such as alcohol dehydrogenase, carbonic anhydrase, and aminopeptidase. The SCC-DFTB approach reproduces structural and energetic properties rather reliably (e.g., total and relative ligand binding energies and deprotonation energies of ligands and barriers for zinc-assisted proton transfers), as compared with B3LYP/6-311+G** or MP2/6-311+G** calculations |
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| Beschreibung: | Date Completed 22.09.2003 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |