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

• Main Author: Ruscio, Jory Zmuda
• Other Authors: Genetics, Bioinformatics, and Computational Biology
• Format: Others
• Published: Virginia Tech 2014
• Subjects: nucleosome core particle; myoglobin; beta-glucosidases; molecular dynamics
• Online Access: http://hdl.handle.net/10919/27219; http://scholar.lib.vt.edu/theses/available/etd-04242007-134829/

While 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. === Ph. D.