Brownian Translational Dynamics on a Flexible Surface : Nuclear Spin Relaxation of Fluid Membrane Phases
A general model for nuclear magnetic resonance (NMR) relaxation studies of fluid bilayer systems is introduced, combining a mesoscopic Brownian dynamics description of the bilayer with atomistic molecular dynamics (MD) simulations. An example is given for dipalmitoylphosphatidylcholine in 2H2O solve...
| Publié dans: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - 34(2018), 12 vom: 27. März, Seite 3755-3766 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2018
|
| Accès à la collection: | Langmuir : the ACS journal of surfaces and colloids |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Lipid Bilayers Solvents 1,2-Dipalmitoylphosphatidylcholine 2644-64-6 Deuterium Oxide J65BV539M3 |
| Résumé: | A general model for nuclear magnetic resonance (NMR) relaxation studies of fluid bilayer systems is introduced, combining a mesoscopic Brownian dynamics description of the bilayer with atomistic molecular dynamics (MD) simulations. An example is given for dipalmitoylphosphatidylcholine in 2H2O solvent and compared with the experiment. Experimental agreement is within a factor of 2 in the water relaxation rates, based on a postulated model with fixed parameters, which are largely available from the MD simulation. Relaxation rates are particularly sensitive to the translational diffusion of water perturbed by the interface dynamics and structure. Simulation results suggest that a notable deviation in the relaxation rates may follow from the commonly used small-angle approximation of bilayer undulation. The method has the potential to overcome the temporal and spatial limitations in computing NMR relaxation with atomistic MD, as well as the shortcomings of continuum models enabling a consistent description of experiments performed on a solvent lipid and added spin probes. This work opens for possibilities to understand relaxation processes involving systems such as micelles, multilamellar vesicles, red blood cells, and so forth at biologically relevant timescales in great detail |
|---|---|
| Description: | Date Completed 11.10.2018 Date Revised 22.07.2024 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.7b04156 |