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Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation
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SYSNO ASEP 0424490 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation Author(s) Melicherčík, Milan (UEK-B)
Holúbeková, A. (CZ)
Hianik, T. (SK)
Urban, J. (SK)Source Title Journal of Molecular Modeling. - : Springer - ISSN 1610-2940
Roč. 19, č. 11 (2013), s. 4723-4730Number of pages 8 s. Language eng - English Country CZ - Czech Republic Keywords Bilayer lipid membranes ; Helical peptides ; Molecular dynamics simulations ; Phase transitions Subject RIV BO - Biophysics Institutional support RVO:67179843 - RVO:67179843 UT WOS 000326193200012 EID SCOPUS 84888288067 DOI 10.1007/s00894-012-1550-9 Annotation The interaction of a model Lys flanked α-helical peptides K2-X24-K2, (X = A,I,L,L+A,V) with lipid bilayers composed of dimyristoylphosphatidylcholine (DMPC) and dipalmitoylphosphatidylcholine (DPPC) both, in a gel and in a liquid-crystalline state, has been studied by molecular dynamics simulations. It has been shown that these peptides cause disordering of the lipid bilayer in the gel state but only small changes have been monitored in a liquid-crystalline state. The peptides affect ordering of the surrounding lipids depending on the helix stability which is determined by amino acid side chains – their volume, shape, etc. We have shown that the helix does not keep the linear shape in all simulations but often bends or breaks. During some simulations with a very small difference between hydrophobic length of peptide and membrane thickness the peptide exhibits negligible tilt. At the same time changes in peptide conformations during simulations resulted in appearance of superhelix. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2014
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