Molecular dynamics study of phosphatidylcholine bilayers with the addition of phosphatidylglycerol (CROSBI ID 719508)
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Podaci o odgovornosti
Pem, Barbara ; Bakarić, Danijela
engleski
Molecular dynamics study of phosphatidylcholine bilayers with the addition of phosphatidylglycerol
Unilamellar lipid vesicles are commonly used as models to study lipid-lipid and lipid-environment interactions of biological membranes [1]. However, the preparation of unilamellar vesicles consisting of zwitterionic lipids such as 1, 2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) often requires the addition of a charged lipid, e.g. 1, 2-dipalmitoyl-sn-glycero-3-phosphoglycerol (DPPG), to maintain stability [2]. The addition of anionic DPPG into the neutral DPPC membrane may influence both membrane properties and membrane hydration. The effect of 5 % DPPG on DPPC membrane properties and the arrangement of water was studied computationally by employing classical molecular dynamics. Lipid bilayers consisting of DPPC with and without 5 % DPPG were simulated in GROMACS, using the CHARMM36m force field, for a total of 100 ns. The bilayers of 128 molecules were simulated in the presence of 6400 water molecules and 100 mM NaCl, at 30 and 50 °C (below and above phase transition temperature). Membrane properties such as area per lipid, membrane thickness, deuterium order parameters and lateral diffusion of lipids were calculated, and membrane hydration was studied by analyzing hydrogen bonding networks, solvent orientation and radial distribution functions. Obtained results will be used to compare with experimental findings in order to gain insight into the behavior of mixed lipid bilayers and their suitability as model membranes.
phosphatidylcholine ; phosphatidylglycerol ; lipid membranes ; molecular dynamics
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Podaci o prilogu
33-33.
2022.
objavljeno
Podaci o matičnoj publikaciji
Math/Chem/Comp 2022 and 33rd MC2 Conference : Book of Abstracts
Vančik, Hrvoj ; Cioslowski, Jerzy ; Namjesnik, Danijel
Zagreb: Hrvatsko kemijsko društvo
978-953-8334-03-0
Podaci o skupu
33rd MC2 Conference (Math/Chem/Comp 2022)
poster
06.07.2022-10.07.2022
Dubrovnik, Hrvatska