ct300590v_si_001.pdf (400.44 kB)
Download fileCardiolipin Models for Molecular Simulations of Bacterial and Mitochondrial Membranes
journal contribution
posted on 2013-01-08, 00:00 authored by Thomas Lemmin, Christophe Bovigny, Diane Lançon, Matteo Dal PeraroPresent in bacterial and mitochondrial membranes, cardiolipins
have a unique dimeric structure, which carries up to two charges (i.e.,
one per phosphate group) and, under physiological conditions, can
be unprotonated or singly protonated. Exhaustive models and characterization
of cardiolipins are to date scarce; therefore we propose an ab initio parametrization of cardiolipin species for molecular
simulation consistent with commonly used force fields. Molecular dynamics
simulations using these models indicate a protonation dependent lipid
packing. A peculiar interaction with solvating mono- and divalent
cations is also observed. The proposed models will contribute to the
study of the assembly of more realistic bacterial and mitochondrial
membranes and the investigation of the role of cardiolipins for the
biophysical and biochemical properties of membranes and membrane-embedded
proteins.