University of Oulu

Brownian translational dynamics on a flexible surface: Nuclear spin relaxation of fluid membrane phases Pär Håkansson, Tom Boirin, and Juha Vaara Langmuir Just Accepted Manuscript DOI: 10.1021/acs.langmuir.7b04156

Brownian translational dynamics on a flexible surface : nuclear spin relaxation of fluid membrane phases

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Author: Håkansson, Pär1; Boirin, Tom2; Vaara, Juha1
Organizations: 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
Format: article
Version: accepted version
Access: embargoed
Persistent link:
Language: English
Published: American Chemical Society, 2018
Publish Date: 2019-02-25


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.

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Series: Langmuir
ISSN: 0743-7463
ISSN-E: 1520-5827
ISSN-L: 0743-7463
Volume: In press
DOI: 10.1021/acs.langmuir.7b04156
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: 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
Detailed Information: 296292 (Academy of Finland Funding decision)
Copyright information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Langmuir, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see