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National Repository of Grey Literature 2 records found  Search took 0.01 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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Interaction of aminoacids with phospholipid monolayers
 Kukharchuk, Alexandra ; Roeselová, Martina (advisor) ; Pospíšil, Miroslav (referee)
The aim of the thesis is to get insight into the interactions between amino acids with a hydrophobic side- chain and a phospholipid monolayer on the water-air interface via molecular dynamics. There were three simulations performed: a) simulation of leucine in aqueous solution, b) simulation of leucine at the solution - air interface c) simulation of leucine solution with DPPC phospholipid monolayer at its surface. These simulations demonstrate that leucine shows surface activity and tendency to aggregate, particularly at the water surface. This tendency also remains in the presence of DPPC monolayer. In addition, intercalation of leucine between DPPC molecules was observed, leading to creation of small pores in the DPPC monolayer. The results of the simulation with leucine were compared with the results of a previously done analogous simulation with phenylalanine. The comparison showed that phenylalanine penetrates into the DPPC monolayer more than leucine, however the depth of penetration between DPPC molecules is almost the same for both amino acids. Powered by TCPDF (www.tcpdf.org)
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