Cation-containing lipid membranes – experiment and md simulations

Journal Article · Mon Nov 27 00:00:00 EST 2017 · European Pharmaceutical Journal

DOI:https://doi.org/10.1515/afpuc-2016-0018· OSTI ID:1423100

Kučerka, Norbert ^[1]; Dushanov, Ermuhammas ^[2]; Kholmurodov, Kholmirzo T. ^[3]; Katsaras, John  ^[4]; Uhríková, Daniela ^[5]

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1. Comenius Univ., Bratislava (Slovakia). Dept. of Physical Chemistry of Drugs; Frank Lab. of Neutron Physics, Dubna (Russia)
2. Joint Inst. for Nuclear Research (JINR), Dubna (Russian Federation). Lab. of Radiation Biology
3. Frank Lab. of Neutron Physics, Dubna (Russia); Dubna State Univ., Dubna (Russia)
4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Shull Wollan Center: A Joint Inst. for Neutron Sciences
5. Comenius Univ., Bratislava (Slovakia). Dept. of Physical Chemistry of Drugs

Here, using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca²⁺) or zinc (Zn²⁺) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me2+:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1423100
• Journal Information: European Pharmaceutical Journal, Vol. 64, Issue 2; ISSN 2453-6725
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
Lipid bilayer
metal ions
small angle neutron diffraction
MD simulations
simulation-to-experiment analysis