Brownian Translational Dynamics on a Flexible Surface:
Nuclear Spin Relaxation of Fluid Membrane Phases
Version 2 2018-08-15, 21:03
Version 1 2018-03-14, 18:49
Posted on 2018-08-15 - 21:03
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.
CITE THIS COLLECTION
DataCite
3 Biotech
3D Printing in Medicine
3D Research
3D-Printed Materials and Systems
4OR
AAPG Bulletin
AAPS Open
AAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academic Medicine
Academic Pediatrics
Academic Psychiatry
Academic Questions
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
Håkansson, Pär; Boirin, Tom; Vaara, Juha (2018). Brownian Translational Dynamics on a Flexible Surface:
Nuclear Spin Relaxation of Fluid Membrane Phases. ACS Publications. Collection. https://doi.org/10.1021/acs.langmuir.7b04156
or
Select your citation style and then place your mouse over the citation text to select it.
SHARE
Usage metrics
Read the peer-reviewed publication
AUTHORS (3)
PH
Pär Håkansson
TB
Tom Boirin
JV
Juha Vaara
KEYWORDS
Experimental agreementFluid Membrane PhasesRelaxation ratesinterface dynamicsrelaxation studiesMD simulationrelaxation processesNMR relaxationatomistic MDSimulation resultsexperimentNuclear Spin Relaxationwater relaxation rates2 H 2 Omultilamellar vesiclesFlexible Surfaceblood cellscontinuum modelsfluid bilayer systemsBrownian Translational Dynamicsbilayer undulationmesoscopic Brownian dynamics descriptionrelaxation ratessmall-angle approximationtranslational diffusion