Pregled bibliografske jedinice broj: 1061441
Saturated Fatty Acids with Different Lengths in DOPC Phospholipid Bilayers - Free Energy and Apparent pKa Calculations
Saturated Fatty Acids with Different Lengths in DOPC Phospholipid Bilayers - Free Energy and Apparent pKa Calculations // Computational Chemistry Day 2019 / Babić, Darko ; Barić, Danijela ; Cvitaš, Marko ; Despotović, Ines ; Došlić, Nađa ; Hanževački, Marko ; Hrenar, Tomica ; Kovačević, Borislav ; Ljubić, Ivan ; Mihalić, Zlatko ; Vianello, Robert ; Šakić, Davor ; Tandarić, Tana ; Vazdar, Mario ; Vrček, Valerije ; Weitner, Tin (ur.).
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2019. str. 30-31 (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 1061441 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Saturated Fatty Acids with Different Lengths in
DOPC Phospholipid Bilayers - Free Energy and
Apparent pKa Calculations
Autori
Škulj, Sanja ; Vazdar, Mario
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
ISBN
978-953-6076-51-2
Skup
Computational Chemistry Day 2019
Mjesto i datum
Zagreb, Hrvatska, 11.05.2019
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
long chain fatty acids ; proton tranfer
Sažetak
Long chain fatty acids (LCFA) are important nutrients which regulate the storage and energy resources in living systems. LCFAs can diffuse through phospholipid bilayers and affect the biophysical properties of the mitochondrial inner membrane by increasing H+ conductance across the phospholipid bilayer [1]. LCFAs activate uncoupling proteins (UCPs) embedded in biological membranes – in particular, FAs increase the UCP1 and UCP2 dependent H+ leak. In order to understand the details of the H+ transport, we considered neutral and deprotonated form of three LCFA with different lengths: myristic (C14:0), palmitic (C16:0) and stearic (C20:0) acid in dioleoyl-sn-glycero-3- phosphocholine (DOPC) bilayer. We calculated free energy profiles using all atom molecular dynamic (MD) simulation using umbrella sampling technique. Free energy profiles suggest that neutral forms of LCFA are located deeper in DOPC bilayer than deprotonated forms and stabilization inside the bilayer increases with the chain length for both neutral and deprotonated forms. On the other hand, free energies of flip-flop of both neutral and anionic forms are constant upon the prolongation of the fatty acid. Based on the free energy curves, we also calculated apparent fatty acid pKa, app values in the bilayer which are 7.0, 7.2 and 6.3 for myristic, palmitic and stearic acid and are increased by several pKa units compared to the corresponding pKa values in water. We found that spontaneous protonation of fatty acid anions takes place in the bilayer interior at ca. 1.4 nm from the bilayer center for all studied fatty acids. Presented results are one step in the clarification of mechanism of the H+ transport and will help in future studies across more realistic biological membranes.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
HRZZ-UIP-2014-09-6090 - Molekularni aspekti oksidativnih procesa u stanicama (MolOxStress) (Vazdar, Mario, HRZZ - 2014-09) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
