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National Repository of Grey Literature 2 records found  Search took 0.02 seconds. 
Clustering of aqueous aminoacids and similar molecules in the presence of phospholipid monolayers
 Kukharchuk, Alexandra ; Cwiklik, Lukasz (advisor) ; Berka, Karel (referee)
Amino acid phenylalanine plays a key role in numerous biological processes and is also involved in amyloid fibril diseases. The aim of the thesis is to deepen our understanding of its behavior and partitioning at interfaces, and to investigate its clustering. Classical atomistic molecular dynamics simulations were performed for phenylalanine and three other aromatic molecules which chemical structure is derived from it - phenylglycine, phenylacetic acid and tyrosine. Molecules are simulated at both water-air and at water-DPPC-air interfaces. Phenylalanine, phenylglycine and phenylacetic acid demonstrate surface activity at the water-air interface, whereas tyrosine is not surface active. All molecules interact with the lipid monolayer at the water-DPPC-air interface but only phenylalanine penetrates deep into the monolayer. Formation of transient clusters is observed in the interfacial regions, mostly for phenylalanine. Powered by TCPDF (www.tcpdf.org)
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Charakterizace strukturních parametrů rozhraní mezi Langmuirovou monovrstvou mastných kyselin a povrchem vody na základě molekulových simulací
 Sláčík, Stanislav ; Roeselová, Martina (advisor) ; Barvík, Ivan (referee)
The structural properties of a palmitic acid (CH$_3$(CH$_2$)$_{14}$COOH) monolayer at the water-air interface are investigated in the present study via analysis of molecular dynamics simulation trajectories. The values are compared to known relevant experimental and computer simulation results, finding good agreement in terms of tilt angle of the chains, monolayer density profiles, and monolayer thickness. The alkyl chain length distribution for palmitic acid was found bimodal and the phenomenon was attributed to the C$^1$-C$^2$-C$^3$-C$^4$ dihedral angle distribution. Simulations of 1-hexadecanol were carried out for comparison.
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