{"id":{"repo_id":"heid-diss","oai_identifier":"oai:archiv.ub.uni-heidelberg.de:4377"},"canonical_url":"https://search.dev.ndltd.org/etd/heid-diss/oai:archiv.ub.uni-heidelberg.de:4377","repository":{"repo_id":"heid-diss","name":"Universität Heidelberg","base_url":"http://archiv.ub.uni-heidelberg.de/volltextserver/cgi/oai2"},"display":{"title":"The Role of Solvent in the Protein Dynamical Transition","abstract":"Experimental and computer simulation studies have revealed the presence of a transition in the dynamics of hydrated proteins around 220 K. This transition has been compared with that of a glass phase transition. It manifests itself by a nonlinear behavior in the temperature dependence of the average atomic mean-square displacements and involves an increase of the amplitude of protein dynamics. This increase in flexibility has been correlated with the onset of protein activity. In this thesis, the mechanisms behind the protein dynamical transition are explored using molecular dynamics simulations and neutron scattering experiments.","abstract_html":"Experimental and computer simulation studies have revealed the presence of a transition in the dynamics of hydrated proteins around 220 K. This transition has been compared with that of a glass phase transition. It manifests itself by a nonlinear behavior in the temperature dependence of the average atomic mean-square displacements and involves an increase of the amplitude of protein dynamics. This increase in flexibility has been correlated with the onset of protein activity. In this thesis, the mechanisms behind the protein dynamical transition are explored using molecular dynamics simulations and neutron scattering experiments.","abstract_has_math":false,"creators":["Tournier, Alexander Louis"],"institution":"Universität Heidelberg","degree_name":null,"degree_level":"thesis.doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":["Smith, Jeremy"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2003,"date_issued":"2003-12-11","date_published":"2003-12-11","updated_at":"2026-07-24T02:29:42Z","subjects":[],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://www.ub.uni-heidelberg.de/archiv/4377","outbound_label":"Repository record","outbound_source":"source_url"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Smith, Jeremy"]},{"key":"dc:creator","label":"Author","values":["Tournier, Alexander Louis"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:publisher","label":"Institution","values":["Universitätsbibliothek Heidelberg"]},{"key":"dc:type","label":"Dc Type","values":["doctoralThesis"]},{"key":"thesis:degree_level","label":"Degree Level","values":["thesis.doctoral"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Universität Heidelberg"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Experimental and computer simulation studies have revealed the presence of a transition in the dynamics of hydrated proteins around 220 K. This transition has been compared with that of a glass phase transition. It manifests itself by a nonlinear behavior in the temperature dependence of the average atomic mean-square displacements and involves an increase of the amplitude of protein dynamics. This increase in flexibility has been correlated with the onset of protein activity. In this thesis, the mechanisms behind the protein dynamical transition are explored using molecular dynamics simulations and neutron scattering experiments.","Experimentelle Untersuchungen, wie auch Computersimulationen, zeigen markante Änderungen des dynamischen Verhaltens hydratisierter Proteine bei einer Temperatur von ~200 K. Die experimentellen Beobachtungen zeigen charakteristische Gemeinsamkeiten mit dem Glasübergang komplexer Systeme und in Analogie spricht man vom Protein-Glasübergang. Kennzeichnend für diesen Übergang ist der nichtlineare Temperaturverlauf der mittleren quadratischen Auslenkung des Proteins. Bei Temperaturen über 200 K ist ein deutliches Ansteigen der Amplituden zu beobachten. In der vorliegenden Arbeit werden die Mechanismen dieses Übergangs mittels Molekulardynamik Simulationen und Neutronenstreuexperimenten untersucht."]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["The Role of Solvent in the Protein Dynamical Transition","Rolle des Wassers beim Protein-Glasübergang"]}]}],"canonical_facts":{"dc:contributor":["Smith, Jeremy"],"dc:creator":["Tournier, Alexander Louis"],"dc:description.abstract":["Experimental and computer simulation studies have revealed the presence of a transition in the dynamics of hydrated proteins around 220 K. This transition has been compared with that of a glass phase transition. It manifests itself by a nonlinear behavior in the temperature dependence of the average atomic mean-square displacements and involves an increase of the amplitude of protein dynamics. This increase in flexibility has been correlated with the onset of protein activity. In this thesis, the mechanisms behind the protein dynamical transition are explored using molecular dynamics simulations and neutron scattering experiments.","Experimentelle Untersuchungen, wie auch Computersimulationen, zeigen markante Änderungen des dynamischen Verhaltens hydratisierter Proteine bei einer Temperatur von ~200 K. Die experimentellen Beobachtungen zeigen charakteristische Gemeinsamkeiten mit dem Glasübergang komplexer Systeme und in Analogie spricht man vom Protein-Glasübergang. Kennzeichnend für diesen Übergang ist der nichtlineare Temperaturverlauf der mittleren quadratischen Auslenkung des Proteins. Bei Temperaturen über 200 K ist ein deutliches Ansteigen der Amplituden zu beobachten. In der vorliegenden Arbeit werden die Mechanismen dieses Übergangs mittels Molekulardynamik Simulationen und Neutronenstreuexperimenten untersucht."],"dc:format.medium":["application/pdf"],"dc:publisher":["Universitätsbibliothek Heidelberg"],"dc:title":["The Role of Solvent in the Protein Dynamical Transition","Rolle des Wassers beim Protein-Glasübergang"],"dc:type":["doctoralThesis"],"thesis:degree_level":["thesis.doctoral"],"thesis:institution_name":["Universität Heidelberg"]},"updated_at":"2026-07-24T02:29:42Z"}