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Molecular dynamics study of phosphatidylcholine bilayers with the addition of phosphatidylglycerol (CROSBI ID 719508)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća recenzija

Pem, Barbara ; Bakarić, Danijela Molecular dynamics study of phosphatidylcholine bilayers with the addition of phosphatidylglycerol // Math/Chem/Comp 2022 and 33rd MC2 Conference : Book of Abstracts / Vančik, Hrvoj ; Cioslowski, Jerzy ; Namjesnik, Danijel (ur.). Zagreb: Hrvatsko kemijsko društvo, 2022. str. 33-33

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

Povezanost rada

Kemija

Poveznice