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Molecular simulations of supercooled water at the interface with lipid bilayers
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Miles, Christopher Malcolm (2022) Molecular simulations of supercooled water at the interface with lipid bilayers. PhD thesis, University of Warwick.
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Official URL: http://webcat.warwick.ac.uk/record=b3942572
Abstract
The transition of water into ice is a fundamental natural process; however nucleation is a rare event in the context of molecular simulations and the underlying mechanism is not well understood. The formation of ice is a key issue in the context of cryopreservation, where cellular damage occurs due to extracellular ice formation at temperatures well above the homogeneous freezing point of pure water. Thus such ice formation must be driven heterogeneously. The primary intention of this thesis is to consider whether lipid bilayers, as found in cellular membranes, may be the agent driving such heterogeneous nucleation.
Via molecular dynamics simulations, a number of phospholipid and lipopolysaccharide bilayers were investigated to see what happens at the interface with supercooled liquid water. While these bilayers do appear, to varying extents, to act as ice nucleating agents, their potency as such does not appear to be strong enough to be the key facilitator in such ice nucleation. In addition to the question as to whether bilayers promote ice nucleation, the structural and chemical reasons are discussed, particularly in comparing the di_erent bilayers with each other. This is a key advantage of molecular simulations as compared to experimental techniques.
In addition to molecular simulations, vesicles were synthesised experimentally and examined using dynamic light scattering to support the validity of the simulation setup. As an aside from the topic of ice nucleation, additional simulations were run of the permeation of small drug molecules through lipid bilayers. These simulations employed enhanced sampling techniques, and resulted in computing a free energy surface which was consistent with experimental data. xviii
Item Type: | Thesis (PhD) | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Nucleation, Ice nuclei, Phase transformations (Statistical physics), Freezing, Ice, Supercooling, Bilayer lipid membranes | ||||
Official Date: | December 2022 | ||||
Dates: |
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Institution: | University of Warwick | ||||
Theses Department: | Department of Chemistry | ||||
Thesis Type: | PhD | ||||
Publication Status: | Unpublished | ||||
Supervisor(s)/Advisor: | Sosso, Gabriele | ||||
Sponsors: | Engineering and Physical Sciences Research Council | ||||
Format of File: | |||||
Extent: | xxi, 109 pages : colour illustrations | ||||
Language: | eng |
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