Naslov
Molecular dynamics study of phosphatidylcholine bilayers with the addition of phosphatidylglycerol

Autori
Pem, Barbara ; Bakarić, Danijela

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Math/Chem/Comp 2022 and 33rd MC2 Conference : Book of Abstracts / Vančik, Hrvoj ; Cioslowski, Jerzy ; Namjesnik, Danijel - Zagreb : Hrvatsko kemijsko društvo, 2022, 33-33

ISBN
978-953-8334-03-0

Skup
33rd MC2 Conference (Math/Chem/Comp 2022)

Mjesto i datum
Dubrovnik, Hrvatska, 06.06.2022. - 10.06.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
phosphatidylcholine ; phosphatidylglycerol ; lipid membranes ; molecular dynamics

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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