Dynamics in atomistic simulations of phospholipid membranes: Nuclear magnetic resonance relaxation rates and lateral diffusion
2006 (English)In: Journal of chemical physics, ISSN 0021-9606, Vol. 125, 204703- p.Article in journal (Refereed) Published
It is shown that a long, near microsecond, atomistic simulation can shed some light upon the dynamical processes occurring in a lipid bilayer. The analysis focuses on reorientational dynamics of the chains and lateral diffusion of lipids. It is shown that the reorientational correlation functions exhibits an algebraic decay (rather than exponential) for several orders of magnitude in time. The calculated nuclear magnetic resonance relaxation rates agree with experiments for carbons at the C7 position while there are some differences for C3. Lateral diffusion can be divided into two stages. In a first stage occurring at short times, t < 5 ns, the center of mass of the lipid moves due to conformational changes of the chains while the headgroup position remains relatively fixed. In this stage, the center of mass can move up to similar to 0.8 nm. The fitted short-time diffusion coefficient is D-1=13x10(-7) cm(2) s(-1) On a longer time scale, the diffusion coefficient becomes D-2=0.79x10(-7) cm(2) s(-1).
Place, publisher, year, edition, pages
2006. Vol. 125, 204703- p.
elastic neutron-scattering, particle mesh ewald, molecular-dynamics, lipid-bilayers, nmr relaxation, h-2, distributions, spectroscopy, temperature, length
IdentifiersURN: urn:nbn:se:kth:diva-6730DOI: 10.1063/1.2393240ISI: 000242408100040ScopusID: 2-s2.0-33751556346OAI: oai:DiVA.org:kth-6730DiVA: diva2:11522
QC 201009272007-01-102007-01-102010-09-27Bibliographically approved