Direct prediction of residual dipolar couplings of small molecules in a stretched gel by stochastic molecular dynamics simulations
Copyright © 2015 John Wiley & Sons, Ltd.
Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 53(2015), 3 vom: 04. März, Seite 213-7 |
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Weitere Verfasser: | , , , |
Format: | Online-Aufsatz |
Sprache: | English |
Veröffentlicht: |
2015
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Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 13C 1H MD simulations NMR RDC prediction molecular alignment orientational model residual dipolar couplings mehr... |
Zusammenfassung: | Copyright © 2015 John Wiley & Sons, Ltd. Residual dipolar couplings are highly useful NMR parameters for calculating and refining molecular structures, dynamics, and interactions. For some applications, however, it is inevitable that the preferred orientation of a molecule in an alignment medium is calculated a priori. Several methods have been developed to predict molecular orientations and residual dipolar couplings. Being beneficial for macromolecules and selected small-molecule applications, such approaches lack sufficient accuracy for a large number of organic compounds for which the fine structure and eventually the flexibility of all involved molecules have to be considered or are limited to specific, well-studied liquid crystals. We introduce a simplified model for detailed all-atom molecular dynamics calculations with a polymer strand lined up along the principal axis as a new approach to simulate the preferred orientation of small to medium-sized solutes in polymer-based, gel-type alignment media. As is shown by a first example of strychnine in a polystyrene/CDCl3 gel, the simulations potentially enable the accurate prediction of residual dipolar couplings taking into account structural details and dynamic averaging effects of both the polymer and the solute |
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Beschreibung: | Date Completed 13.11.2015 Date Revised 23.02.2015 published: Print-Electronic Citation Status MEDLINE |
ISSN: | 1097-458X |
DOI: | 10.1002/mrc.4181 |