Applications of Computational Chemistry and Molecular Modeling. 3 credits, 3 contact hours

Catalog description

This class introduces students to applications and fundamental aspects of computational chemistry and molecular modeling for application and understanding in organic, bio- or physical chemistry. It is an introductory course involving hands-on applications of computational chemistry and molecular modeling. The course provides training application and computer programs for students to use in determining fundamental thermochemical parameters, elementary reaction paths, and design of molecular structures to try and optimize and/or improve biochemical / pharmaceutical products or industrial chemical processes. Students will use chemical software packages to perform calculations in order to identify optimum interaction structures for pharmaceutical or industrial chemical systems. The course teaches the student to evaluate relative energy of different structures plus chemical species stability, reactivity and equilibrium rations in chemical environments. The course is relevant to organic, inorganic, physical bio- and pharmaceutical chemistry. It is also relevant to optimization of chemical engineering processes.