Computational modeling of cationic lipid bilayers in saline solutions

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.advisor Karttunen, Mikko, Prof., University of Western Ontario
dc.contributor.author Miettinen, Markus
dc.date.accessioned 2012-08-24T11:23:00Z
dc.date.available 2012-08-24T11:23:00Z
dc.date.issued 2010
dc.identifier.isbn 978-952-60-3194-1 (electronic)
dc.identifier.isbn 978-952-60-3193-4 (printed) #8195;
dc.identifier.issn 1795-4584
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/4790
dc.description.abstract Based on computer simulations performed at single-molecule resolution, the effects of monovalent NaCl salt on cationic DMTAP/DMPC (dimyristoyltrimethylammoniumpropane/dimyristoylphosphatidylcholine) lipid bilayer systems are discussed. The monograph reviews, revises and expands the previously published work on how NaCl affects the structural and electrostatic [1] and the dynamic [2] properties of these systems. The effects of NaCl depended qualitatively on the cationic DMTAP lipid fraction. When the fraction was low, NaCl had a notable effect of the structural properties of the bilayer, decreasing the area per lipid, increasing the tail order, reorienting the DMPC head groups, and increasing the average electrostatic potential difference over the head group region. At high DMTAP fraction there was scarcely an effect when NaCl was added. The reason for this dichotomy was the ability of the Na+ ions to bind with the DMPC lipid carbonyl oxygens at low DMTAP fraction and to tie 2 to 4 DMPCs into a dynamic complex. At high DMTAP fraction the binding of Na+ was prevented by the high positive surface charge of the bilayer. The lateral diffusion of Na+ ions within the carbonyl region had two qualitatively different modes. Na+ ions bound to a DMPC diffused very slowly, whereas the free Na+ ions traveled rapidly within the carbonyl region. The combined effect of the two motions appeared as Na+ ions hopping from one DMPC carbonyl oxygen to the next. en
dc.format.extent Verkkokirja (7622 KB, 97 s.)
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Aalto-yliopiston teknillinen korkeakoulu en
dc.relation.ispartofseries TKK dissertations, 228 en
dc.relation.haspart [Publication 1] A. A. Gurtovenko, M. S. Miettinen, M. Karttunen, and I. Vattulainen. Effects of monovalent salt on cationic lipid membranes as revealed by molecular dynamics simulations. J. Phys. Chem. B, 109: 21126–34 (2005).
dc.relation.haspart [Publication 2] M. S. Miettinen, A. A. Gurtovenko, I. Vattulainen, and M. Karttunen. Ion dynamics in cationic lipid bilayer systems in saline solutions. J. Phys. Chem. B, 113: 9226–34 (2009).
dc.subject.other Physics
dc.title Computational modeling of cationic lipid bilayers in saline solutions en
dc.type G4 Monografiaväitöskirja fi
dc.contributor.school Aalto-yliopiston teknillinen korkeakoulu fi
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword cationic lipid en
dc.subject.keyword DMTAP en
dc.subject.keyword DMPC en
dc.subject.keyword NaCl en
dc.subject.keyword molecular dynamics en
dc.subject.keyword ion dynamics en
dc.identifier.urn URN:ISBN:978-952-60-3194-1
dc.type.dcmitype text en
dc.type.ontasot Väitöskirja (monografia) fi
dc.type.ontasot Doctoral dissertation (monograph) en
dc.contributor.supervisor Nieminen, Risto, Prof.


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