Multiscale Modeling of the Organization of Receptor Transmembrane Domains in Lipid Membranes

dc.contributor.advisorDoxastakis, Manolis
dc.contributor.committeeMemberVekilov, Peter G.
dc.contributor.committeeMemberBriggs, James M.
dc.creatorDai, Wei
dc.date.accessioned2019-09-15T01:13:27Z
dc.date.available2019-09-15T01:13:27Z
dc.date.createdMay 2014
dc.date.issued2014-05
dc.date.submittedMay 2014
dc.date.updated2019-09-15T01:13:28Z
dc.description.abstractMembrane proteins have a critical role in signal transduction pathways. The current hypothesis is that different specific arrangements of transmembrane domains (TMD) facilitate the activation mechanism. In this work efficient free energy calculations provide us the favorable arrangements of the growth hormone receptor (GHR) TMDs in lipid membranes. By detail comparison with new experimental data, organizations of the TMDs were linked to activity and a new signaling mechanism is proposed. In a separate effort, we explore the effect of cholesterol on TMD association. Simulations of Glycophorin A (GpA) are conducted in multicomponent bilayers with different cholesterol content. The addition of cholesterol results in changes of the association free energy differences and the interaction interface of TMD dimers. Furthermore, a multiscale method was designed to determine the organization states of GpA TMD with all-atom resolution. Free energy profiles from coarse-grained (CG) and atomistic models were critically compared and found in fair agreement.
dc.description.departmentChemical and Biomolecular Engineering, Department of
dc.format.digitalOriginborn digital
dc.format.mimetypeapplication/pdf
dc.identifier.urihttps://hdl.handle.net/10657/4672
dc.language.isoeng
dc.rightsThe author of this work is the copyright owner. UH Libraries and the Texas Digital Library have their permission to store and provide access to this work. Further transmission, reproduction, or presentation of this work is prohibited except with permission of the author(s).
dc.subjectMolecular simulations
dc.subjectTransmembrane Protein
dc.subjectMultiscale modeling
dc.subjectReceptors
dc.titleMultiscale Modeling of the Organization of Receptor Transmembrane Domains in Lipid Membranes
dc.type.dcmiText
dc.type.genreThesis
thesis.degree.collegeCullen College of Engineering
thesis.degree.departmentChemical and Biomolecular Engineering, Department of
thesis.degree.disciplineChemical Engineering
thesis.degree.grantorUniversity of Houston
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

Files

Original bundle

Now showing 1 - 1 of 1
Loading...
Thumbnail Image
Name:
DAI-THESIS-2014.pdf
Size:
8.86 MB
Format:
Adobe Portable Document Format

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
LICENSE.txt
Size:
1.84 KB
Format:
Plain Text
Description: