The lateral pressure profile of lipid bilayers has gained a lot of attention, since changes in the pressure profile have been suggested to shift the membrane protein conformational equilibrium. This relation has been mostly studied with theoretical methods, especially with molecular dynamics simulations, since established methods to measure the lateral pressure profile experimentally have not been available. The only experiments that have attempted to gauge the lateral pressure profile have been done by using di-pyrenyl-phosphatidylcholine (di-pyr-PC) probes. In these experiments, the excimer/monomer fluorescence ratio has been assumed to represent the lateral pressure in the location of the pyrene moieties. Here, we consider the validity of this assumption through atomistic molecular dynamics simulations in a DOPC (dioleoylphosphatidylcholine) membrane, which hosts di-pyr-PC probes with different acyl chain lengths. Based on the simulations, we calculate the pyrene dimerization rate and the lateral pressure at the location of the pyrenes. The dimerization rates are compared with the results of di-pyr-PC probes simulated in vacuum. The comparison indicates that the lateral pressure is not the dominant determinant of the excimer/monomer fluorescence ratio. Thus, the results do not support the usage of di-pyr-PC molecules to measure the shape of the lateral pressure profile. We yet discuss how the probes could potentially be exploited to gain qualitative insight of the changes in pressure profile when lipid composition is altered. (C) 2014 Elsevier B.V. All rights reserved.
- Lipid bilayer Lateral pressure profile Molecular dynamics simulation Di-pyrenyl-phosphatidylcholine INTRAMOLECULAR EXCIMER KINETICS MOLECULAR-DYNAMICS SIMULATIONS FLUORESCENT DIPYRENYL LIPIDS MIXED MEMBRANES BILAYERS PHOSPHATIDYLCHOLINE PROTEINS THERMODYNAMICS CONFORMATION CHOLESTEROL