Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular simulations towards chloride transport
authors Costa, PJ; Marques, I; Felix, V
nationality International
journal BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
author keywords Molecular dynamics simulation; Transmembrane chloride transport; Carrier mechanism; Calixarene; DOPC
keywords MOLECULAR-DYNAMICS SIMULATIONS; AMBER FORCE-FIELD; LIPID-BILAYERS; COMPUTER-SIMULATIONS; DIOLEOYLPHOSPHATIDYLCHOLINE BILAYERS; PHOSPHOLIPID-BILAYERS; MEMBRANE; CALIXARENES; ARGININE; BEHAVIOR
abstract The ability of a calix[4]arene derivative (CX-1), bearing four protonated -N-3(+) groups located in the upper rim and aliphatic tails in the lower rim, to interact with a 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) model bilayer and promote transmembrane chloride transport was investigated by molecular dynamics (MD) simulations. Unconstrained MD simulations show that the interaction of CX-1 with DOPC occurs via the -N-3(+) groups, which are able to establish electrostatic interactions and multiple hydrogen bonds with the DOPC phosphate groups, while the aliphatic tails point towards the water phase (when CX-1 starts from the water phase) or to the membrane (when CX-1 is initially positioned within the bilayer). The interaction does not induce any relevant perturbation on the biophysical properties of the bilayer system (area per lipid, thickness, and hydration) apart from a systematic increase in the order parameter of the C2 carbon atom of the sn-1 lipid tail, meaning that the bilayer conserves its integrity. Since total internalization of CX-1 was not observed in the unconstrained MD time-scale, constant velocity steered molecular dynamics (SMD) simulations were performed in order to simulate the CX-1 permeation across the bilayer. At pulling velocities lower than 0.0075 nm ps(-1), chloride transport was observed. The Potential of Mean Force (PMF), calculated with the weighted histogram analysis method, indicates a barrier of ca. 58 kJ mol(-1) for this mobile carrier to cross the membrane. (C) 2013 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn May-36
year published 2014
volume 1838
issue 3
beginning page 890
ending page 901
digital object identifier (doi) 10.1016/j.bbamem.2013.11.021
web of science category Biochemistry & Molecular Biology; Biophysics
subject category Biochemistry & Molecular Biology; Biophysics
unique article identifier WOS:000331661800019
link 24316169
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