A comparative theoretical study of dipeptide solvation in water
(c) 2006 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 5 vom: 15. Apr., Seite 672-84 |
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| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Comparative Study Journal Article Research Support, Non-U.S. Gov't Dipeptides Water 059QF0KO0R Alanine OF5P57N2ZX Glycine TE7660XO1C |
| Zusammenfassung: | (c) 2006 Wiley Periodicals, Inc. Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine-alanine in water, with focus on the solvation and electrostatic properties using a range of theoretical methods, from purely classical force fields, through mixed quantum mechanical/molecular mechanical simulations, to fully quantum mechanical Car-Parrinello calculations. The results of these studies show that the solvation pattern is similar for all methods used for most atoms in the dipeptide, but can differ substantially for some groups; namely the carboxy and aminoterminii, and the backbone amid NH group. This might have implications in other theoretical studies of peptides and proteins with charged -NH(3) (+) and -CO(2) (-) side chains solvated in water. Hybrid quantum mechanical/molecular mechanical simulations successfully reproduce the solvation patterns from the fully quantum mechanical simulations (PACS numbers: 87.14.Ee, 87.15.Aa, 87.15.He, 71.15.Pd) |
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| Beschreibung: | Date Completed 03.05.2006 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 0192-8651 |