Development and implementation of an empirical frequency map for use in MD simulations of isotope-edited proteins, and, Development, implementation, and evaluation of an online student portal as a textbook replacement in an advanced general chemistry course.

摘要

The first portion of this thesis describes an extension of work done in the Skinner group to develop an empirical frequency map for N-methylacetamide (NMA) in water. NMA is a peptide bond capped on either side by a methyl group and is therefore a common prototypical molecule used when studying complicated polypeptides and proteins. This amide bond is present along the backbone of every protein as it connects individual component amino acids. This amide bond also has a strong observable frequency in the IR due to the Amide-I mode (predominantly carbon-oxygen stretching motion). This project describes the simplification of the prior model for mapping the frequency of the Amide-I mode from the electric field due to the environment and develops a parallel implementation of this algorithm for use in larger biological systems, such as the trans-membrane portion of the tetrameric polypeptide bundle protein CD3zeta.;The second portion of this thesis describes the development, implementation and evaluation of an online textbook within the context of a cohesive theoretical framework. The project begins by describing what is meant when discussing a digital textbook, including a survey of various types of digital media being used to deliver textbook-like content. This leads into the development of a theoretical framework based on constructivist pedagogical theory, hypertext learning theory, and chemistry visualization and representation frameworks. The implementation and design of ChemPaths, the general chemistry online text developed within the Chemistry Education Digital Library (ChemEd DL) is then described. The effectiveness of ChemPaths being used as a textbook replacement in an advanced general chemistry course is evaluated within the developed theoretical framework both qualitatively and quantitatively.