Pär Håkansson, Tom Boirin, and Juha Vaara. Brownian Translational Dynamics on a Flexible Surface: Nuclear Spin Relaxation of Fluid Membrane Phases Langmuir 2018 34 (12), 3755-3766 DOI: 10.1021/acs.langmuir.7b04156
Brownian translational dynamics on a flexible surface : nuclear spin relaxation of fluid membrane phases
|Author:||Håkansson, Pär1; Boirin, Tom2; Vaara, Juha1|
1NMR Research Unit, P.O. Box 3000, FIN-90014 University of Oulu, Finland
2Institut Polytechnique de Bordeaux (Bordeaux INP) CS 60099, 33405, Talence Cedex pour l’ENSEIRBMATMECA, France
|Online Access:||PDF Full Text (PDF, 1.4 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe201803063755
American Chemical Society,
|Publish Date:|| 2018-03-06
A general model for NMR relaxation studies of fluid bilayer systems is introduced, combining a mesoscopic Brownian dynamics description of the bilayer with an atomistic molecular dynamic (MD) simulations. Example is given for a ²H₂O in DPPC and compared with 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 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 solvent lipid and added spinprobes. The work opens for possibilities to understand relaxation processes involving systems such as micelles, multilamellar vesicles, red blood cells etc. at biologically relevant timescales in great detail.
|Pages:||3755 - 3766|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
116 Chemical sciences
PH acknowledges EU Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant No 703446 and discussions within the COST action CA15209. JV has obtained financial support from the Academy of Finland (grant NO 296291). The authors acknowledge financial support from the University of Oulu (Kvantum institute) and the CSC 30 IT Center for Science, Finland, for generous computational resources.
|EU Grant Number:||
(703446) QUNS - Quantum-Statistical Methods for Nuclear Singlet States in Complex Fluids
|Academy of Finland Grant Number:||
296292 (Academy of Finland Funding decision)
© 2018 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.