Cheminformatics (CHEM 452)
This course provides an introduction to chemical informatics and an overview of computer technology and computational methods for search, visualization, analysis, management, and mining of chemical and biochemical data and information. Potential topics include: representation of 2D and 3D chemical structures and chemical reactions; molecular coding; chemical structure database; chemical data and structure descriptors; data visualization and non-linear mapping; database design and management; chemical and biological data analysis and mining; cluster and diversity analysis; and software design and programming; cheminformatics in chemical reaction and property, analytical chemistry, and spectral analysis.
Computational Quantum Chemistry (CHEM 454)
A project-based introduction to modern quantum chemistry tools and approaches. Basics of quantum mechanics and Perturbation Theory. Self-Consistent Field Approximation (Hartree-Fock and density functional approximations, post-HF-methods). Concept of orbital interactions (perturbational MO theory, intermolecular perturbations, constructing MO from fragment orbitals). Electronegativity and geometry perturbations. Walsh Diagrams. First and second order Jahn-Teller effects. Analysis of chemical reactivity, clarification of reaction mechanisms, and predicting physical properties associated with molecules. This course will include laboratory work.
Computational Biochemistry and Drug Design (CHEM 456)
A project-based introduction to computer-aided drug design tools and the principles behind them. Molecular docking and molecular mechanics force fields for binding enthalpies. Continuum dielectric models of electrostatics and solvation. The Boltzmann distribution and alchemical binding free energy calculations. Quantitative structure property relationships, including for activity and membrane permeability. This course will include laboratory work.
Seminar in Special Topics (CHEM 495)
This seminar course is designed to provide students with opportunities to learn about recent development in specialized chemistry areas including bioanalytical chemistry, environmental chemistry, forensic chemistry, medicinal chemistry, and computational chemistry and biochemistry. Students are expected to develop written and oral communication skills on the advanced and specialized topics.