Brownian Translational Dynamics on a Flexible Surface: Nuclear Spin Relaxation of Fluid Membrane Phases.

ABSTRACT: 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 app

SUBMITTER: Hakansson P 

PROVIDER: S-EPMC6150728 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature