Grobozrnati modeli lipidnih membran in njihova uporaba

Koradin, Veronika (author), Reščič, Jurij (mentor)

Diplomsko delo zajema predstavitev molekulskega modeliranja. Poznamo pet nivojev modeliranja, ki se razlikujejo po časovni lestvici, velikosti sistema in namenu uporabe. Predstavljeni so različni grobozrnati modeli, ki so jih uporabljali v izbranih raziskavah lipidnih membran. Tak model tvorimo tako, da več atomov združimo v en psevdo atom. Primeri različnih psevdo atomov so metilna skupina, benzenov obroč, aminokislinski ostanki. S pomočjo simulacij na opisanih modelih lipidnih membran so izračunane različne lastnosti, kot so debelina dvosloja, upogibni modul, modul stisljivosti območja, linearna in površinska napetost, konstanta bočne difuzije, hitrost prepustnosti vode po dvosloju, flip-flop hitrost idr. Na koncu pa je predstavljen del rezultatov, do katerih sem prišla z računalniško simulacijo v programu Molsim.

• Language: Slovenian
• Keywords: molekulsko modeliranje, grobozrnati modeli, lipidne membrane, Molsim
• Work type: Bachelor thesis/paper
• Typology: 2.11 - Undergraduate Thesis
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Year: 2020
• PID: 20.500.12556/RUL-119540
• COBISS.SI-ID: 29599235
• Publication date in RUL: 09.09.2020

KORADIN, Veronika, 2020, Grobozrnati modeli lipidnih membran in njihova uporaba [online]. Bachelor’s thesis. [Accessed 25 March 2025]. Retrieved from: https://repozitorij.uni-lj.si/IzpisGradiva.php?lang=eng&id=119540

Secondary language

• Language: English
• Title: Coarse - grained lipid membrane models and their use

Abstract

The following thesis includes a presentation of molecular modelling. There are five levels of modelling, which differ in time scale, system size and purpose of use. Various coarse-grained models used in selected studies of lipid membranes are presented. Such a model is formed by combining several atoms into one pseudo atom. Examples of various pseudo atoms are methyl group, benzene ring, amino acid residues. Using simulations on the described models of lipid membranes, various properties were calculated, such as bilayer thickness, bending modulus, area compressibility modulus, linear and surface tension, lateral diffusion constant, the rate of permeation of water across the bilayer, flip-flop rate, etc. Finally, some of the results obtained with a computer simulation using the Molsim program are presented.

• Keywords: molecular modeling, coarse grained models, lipid membranes, Molsim