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Tracing Molecular Conformations by X-ray Solution Scattering
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the present work the refinement of X-ray data have been used to solve different scientific problems, namely drug localization in the liposome wall, reaction kinetics of the small molecule upon excitation and resolving an ensemble of protein structures at different temperatures. The common approach included collection of X-ray scattering patterns, modelling of the system of interest in atomic level and fitting computed results to experimental data. Employed fitting algorithms varied depends on the application ranging from inverse matrix calculations to the genetic algorithm for complex tasks. Observed results broaden our understanding of investigated systems on molecular level and also lead to development faster, more effective ways to sample atomic structures by X-ray diffusion scattering.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2014. , 69 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1169
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-230563ISBN: 978-91-554-9013-3 (print)OAI: oai:DiVA.org:uu-230563DiVA: diva2:740983
Public defence
2014-10-03, ITC/2347, Ångströmslaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:00 (English)
Opponent
Supervisors
Available from: 2014-09-12 Created: 2014-08-26 Last updated: 2015-01-22
List of papers
1. Probing the isomerization following photodissociation of bromoiodomethane in methanol and cyclohexane
Open this publication in new window or tab >>Probing the isomerization following photodissociation of bromoiodomethane in methanol and cyclohexane
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(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-230561 (URN)
Available from: 2014-08-26 Created: 2014-08-26 Last updated: 2015-01-22
2. Deconvoluting protein folding structural ensembles using X-ray scattering, NMR spectroscopy and molecular dynamics simulation
Open this publication in new window or tab >>Deconvoluting protein folding structural ensembles using X-ray scattering, NMR spectroscopy and molecular dynamics simulation
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(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-230558 (URN)
Available from: 2014-08-26 Created: 2014-08-26 Last updated: 2015-01-22
3. Conformations of Nuclear Co-activator Binding Domain monitored by combination of SAXS and molecular dynamics simulations
Open this publication in new window or tab >>Conformations of Nuclear Co-activator Binding Domain monitored by combination of SAXS and molecular dynamics simulations
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(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-230559 (URN)
Available from: 2014-08-26 Created: 2014-08-26 Last updated: 2015-01-22
4. Determination of nanostructure of liposomes containing two model drugs by X-ray scattering from a synchrotron source
Open this publication in new window or tab >>Determination of nanostructure of liposomes containing two model drugs by X-ray scattering from a synchrotron source
2013 (English)In: Journal of Synchrotron Radiation, ISSN 0909-0495, E-ISSN 1600-5775, Vol. 20, 721-728 p.Article in journal (Refereed) Published
Abstract [en]

Small-angle X-ray scattering has been employed to study how the introduction of paracetamol and acetylsalicylic acid into a liposome bilayer system affects the system's nanostructure. An X-ray scattering model, developed for multilamellar liposome systems [Pabst et al. (2000), Phys. Rev. E, 62, 4000-4009], has been used to fit the experimental data and to extract information on how structural parameters, such as the number and thickness of the bilayers of the liposomes, thickness of the water layer in between the bilayers, size and volume of the head and tail groups, are affected by the drugs and their concentration. Even though the experimental data reveal a complicated picture of the drug-bilayer interaction, they clearly show a correlation between nanostructure, drug and concentration in some aspects. The localization of the drugs in the bilayers is discussed.

Keyword
SAXS, WAXS, acetylsalicylic acid, paracetamol, drug-loaded liposomes
National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-207517 (URN)10.1107/S0909049513020074 (DOI)000323282800007 ()
Available from: 2013-09-17 Created: 2013-09-16 Last updated: 2017-12-06Bibliographically approved

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Nasedkin, Alexandr

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