Theoretical investigation of the kinetics and thermodynamics of conformational equilibrium in crowded medium

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dc.contributor.authorIqbal, Muhammad Sajid
dc.contributor.authorUniversity of Lethbridge. Faculty of Arts and Science
dc.contributor.supervisorRoussel, Marc R.
dc.date.accessioned2017-08-18T22:16:13Z
dc.date.available2017-08-18T22:16:13Z
dc.date.issued2017
dc.degree.levelPh.Den_US
dc.description.abstractMacromolecular crowding alters the thermodynamic activities and kinetics of biochemical processes through an excluded volume effect. A theoretical framework, comprised of the Monte Carlo, extended scaled particle theory, and the transition state theory models is employed to compute the thermodynamic activities of three systems in virtually crowded media filled with polyethylene glycol molecules chosen from appropriately constructed conformational ensembles. The theoretical framework covers all the key steps required to prepare the equilibrated crowded medium and subsequently calculate the thermodynamic activities and kinetics. The thermodynamic activity depends on the geometrical parameters of all fluid particles and the model extracts the geometrical parameters by generating a convex hull from atomic coordinates. Moreover, it considers the nonideal contributions of crowder aggregates. This model predicts low to moderate crowding effects consistently with experimental findings with an enhancement in the stability of folded conformations from -0:2 to -2:0kT over open conformations due to crowding.en_US
dc.description.sponsorshipUniversity of Lethbridgeen_US
dc.embargoNoen_US
dc.identifier.urihttps://hdl.handle.net/10133/4900
dc.language.isoen_USen_US
dc.proquest.subject0487en_US
dc.proquestyesYesen_US
dc.publisherLethbridge, Alta : University of Lethbridge, Dept. of Chemistry and Biochemistryen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.relation.ispartofseriesThesis (University of Lethbridge. Faculty of Arts and Science)en_US
dc.subjectconformational equilibriumen_US
dc.subjectexcluded volume effecten_US
dc.subjectkineticsen_US
dc.subjectmacromolecular crowdingen_US
dc.subjectmacromolecular solutesen_US
dc.subjectthermodynamic activiesen_US
dc.titleTheoretical investigation of the kinetics and thermodynamics of conformational equilibrium in crowded mediumen_US
dc.typeThesisen_US
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