Molecular Modeling: Elucidation of Structure/Function Relationships of Proteins and DNA at the Atomic Resolution

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dc.contributor.authorRuscio, Jory Zmudaen
dc.contributor.committeecochairBevan, David R.en
dc.contributor.committeecochairOnufriev, Alexey V.en
dc.contributor.committeememberMurali, T. M.en
dc.contributor.committeememberSandu, Adrianen
dc.contributor.committeememberEsen, Asimen
dc.contributor.departmentGenetics, Bioinformatics, and Computational Biologyen
dc.date.accessioned2014-03-14T20:10:40Zen
dc.date.adate2007-05-08en
dc.date.available2014-03-14T20:10:40Zen
dc.date.issued2007-04-06en
dc.date.rdate2010-10-08en
dc.date.sdate2007-04-24en
dc.description.abstractWhile experiments provide valuable information about biological molecules, current technology cannot yet monitor atomic fluctuations at relevant time scales. Theoretical computational simulations are able to model the appropriate interactions at atomic resolution. Computational techniques have become widely used for identifying interactions in biological systems. Such methods have proven quite accurate in their ability to reproduce experimental data and also in screening and predicting pertinent activities. Molecular modeling employs theoretical and computational techniques to elucidate biologically relevant information from macromolecular structures. Three biological systems, the nucleosome core particle, myoglobin and glycosyl hydrolase family 1 beta-glucosidases will be examined with molecular modeling methods. Results of our analyses provide information about DNA flexibility and packaging, internal migration of ligands in a small protein, and substrate specificity of an enzyme system.en
dc.description.degreePh. D.en
dc.identifier.otheretd-04242007-134829en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-04242007-134829/en
dc.identifier.urihttp://hdl.handle.net/10919/27219en
dc.publisherVirginia Techen
dc.relation.haspartJZRuscio.etd.2007.pdfen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectnucleosome core particleen
dc.subjectmyoglobinen
dc.subjectbeta-glucosidasesen
dc.subjectmolecular dynamicsen
dc.titleMolecular Modeling: Elucidation of Structure/Function Relationships of Proteins and DNA at the Atomic Resolutionen
dc.typeDissertationen
thesis.degree.disciplineGenetics, Bioinformatics, and Computational Biologyen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.leveldoctoralen
thesis.degree.namePh. D.en

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