DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi-local gradient-corrected density functional theory calculations using a projector-augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conf...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 11 vom: 15. Aug., Seite 1817-33 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Cysteine K848JZ4886 Alanine OF5P57N2ZX Glycine TE7660XO1C |
| Zusammenfassung: | A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi-local gradient-corrected density functional theory calculations using a projector-augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conformational energies, dipole moments, vibrational modes, and IR optical spectra are calculated from first principles. A comparison of our results with values obtained from quantum-chemistry methods with localized basis sets and nonlocal exchange-correlation functionals as well as with experimental data is made. For conformations containing strong intramolecular hydrogen bonds deviations in their energetic ordering occur, which are traced back to different treatments of spatial nonlocality in the exchange-correlation functional. However, even for these structures, the comparison of calculated and measured vibrational frequencies shows satisfying agreement |
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| Beschreibung: | Date Completed 14.09.2007 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |