Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that are dominated by multivalent electrostatic interactions that can be modeled using mean-field continuum approaches that represent underlying molecular nanoscale biophysics. In this thesis, we develop such models for polyelectrolyte brushes using both steady state modified Poisson-Boltzmann models and transient modified Poisson-Nernst-Planck models that incorporate important ion-specific (Hofmeister) effects. The transient model enables observation of the relative physical effects as an initial non-equilibrium state relaxes to the steady state. The results quantify how electroneutrality is attained through diffusion, ion electrophoresis, spatially-varying permittivity hydration forces, and ion-specific pairing. Brush-Salt interfacial profiles of the electrostatic potential as well as bound and unbound ions are characterized for imposed jump conditions across the interface. The models should be applicable to many intrinsically-disordered biophysical environments and are anticipated to provide insight into the design and development of therapeutics and drug-delivery vehicles to improve human health.
","abstract_html":"<p>Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that are dominated by multivalent electrostatic interactions that can be modeled using mean-field continuum approaches that represent underlying molecular nanoscale biophysics. In this thesis, we develop such models for polyelectrolyte brushes using both steady state modified Poisson-Boltzmann models and transient modified Poisson-Nernst-Planck models that incorporate important ion-specific (Hofmeister) effects. The transient model enables observation of the relative physical effects as an initial non-equilibrium state relaxes to the steady state. The results quantify how electroneutrality is attained through diffusion, ion electrophoresis, spatially-varying permittivity hydration forces, and ion-specific pairing. Brush-Salt interfacial profiles of the electrostatic potential as well as bound and unbound ions are characterized for imposed jump conditions across the interface. The models should be applicable to many intrinsically-disordered biophysical environments and are anticipated to provide insight into the design and development of therapeutics and drug-delivery vehicles to improve human health.</p>","abstract_has_math":false,"creators":["Ceely, William J"],"institution":null,"degree_name":"Mathematics, PhD","degree_level":"Open Access Dissertation","degree_discipline":"Institute of Mathematical Sciences","degree_department":null,"school":null,"contributors":["Marina Chugunova","Ali Nadim","James Sterling"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2024,"date_issued":"2024-01-01T08:00:00Z","date_published":"2024-01-01T08:00:00Z","updated_at":"2026-07-24T01:40:36Z","subjects":["Glycosaminoglycans","Mathematical modeling","Poisson-Boltzmann","Poisson-Nernst-Planck","Polyelectrolyte brushes","Applied Mathematics","Biophysics","Structural Biology"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://scholarship.claremont.edu/cgu_etd/771","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Marina Chugunova","Ali Nadim","James Sterling"]},{"key":"dc:creator","label":"Author","values":["Ceely, William J"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2024-06-01T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Institute of Mathematical Sciences"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Open Access Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Mathematics, PhD"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Glycosaminoglycans","Mathematical modeling","Poisson-Boltzmann","Poisson-Nernst-Planck","Polyelectrolyte brushes","Applied Mathematics","Biophysics","Structural Biology"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://scholarship.claremont.edu/cgu_etd/771"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that are dominated by multivalent electrostatic interactions that can be modeled using mean-field continuum approaches that represent underlying molecular nanoscale biophysics. In this thesis, we develop such models for polyelectrolyte brushes using both steady state modified Poisson-Boltzmann models and transient modified Poisson-Nernst-Planck models that incorporate important ion-specific (Hofmeister) effects. The transient model enables observation of the relative physical effects as an initial non-equilibrium state relaxes to the steady state. The results quantify how electroneutrality is attained through diffusion, ion electrophoresis, spatially-varying permittivity hydration forces, and ion-specific pairing. Brush-Salt interfacial profiles of the electrostatic potential as well as bound and unbound ions are characterized for imposed jump conditions across the interface. The models should be applicable to many intrinsically-disordered biophysical environments and are anticipated to provide insight into the design and development of therapeutics and drug-delivery vehicles to improve human health.
"]},{"key":"dc:title","label":"Title","values":["Mathematical Modeling of Microscale Biology in Polyelectrolyte Brushes"]}]}],"canonical_facts":{"dc:contributor":["Marina Chugunova","Ali Nadim","James Sterling"],"dc:creator":["Ceely, William J"],"dc:date.available":["2024-06-01T07:00:00Z"],"dc:description.abstract":["Biological macromolecules including nucleic acids, proteins, and glycosaminoglycans are typically anionic and can span domains of up to hundreds of nanometers and even micron length scales. The structures exist in crowded environments that are dominated by multivalent electrostatic interactions that can be modeled using mean-field continuum approaches that represent underlying molecular nanoscale biophysics. In this thesis, we develop such models for polyelectrolyte brushes using both steady state modified Poisson-Boltzmann models and transient modified Poisson-Nernst-Planck models that incorporate important ion-specific (Hofmeister) effects. The transient model enables observation of the relative physical effects as an initial non-equilibrium state relaxes to the steady state. The results quantify how electroneutrality is attained through diffusion, ion electrophoresis, spatially-varying permittivity hydration forces, and ion-specific pairing. Brush-Salt interfacial profiles of the electrostatic potential as well as bound and unbound ions are characterized for imposed jump conditions across the interface. The models should be applicable to many intrinsically-disordered biophysical environments and are anticipated to provide insight into the design and development of therapeutics and drug-delivery vehicles to improve human health.
"],"dc:identifier":["https://scholarship.claremont.edu/cgu_etd/771"],"dc:subject":["Glycosaminoglycans","Mathematical modeling","Poisson-Boltzmann","Poisson-Nernst-Planck","Polyelectrolyte brushes","Applied Mathematics","Biophysics","Structural Biology"],"dc:title":["Mathematical Modeling of Microscale Biology in Polyelectrolyte Brushes"],"thesis:degree_discipline":["Institute of Mathematical Sciences"],"thesis:degree_level":["Open Access Dissertation"],"thesis:degree_name":["Mathematics, PhD"]},"updated_at":"2026-07-24T01:40:36Z"}