Interdisciplinary (99); Chemistry (12); Biological Sciences (61); Geography (88)
The primary aim of this project is to introduce Computational Chemistry into the science curriculum in order to rectify a major void in our current instructional programs. The importance of Computational Chemistry (Molecular Modeling) in the pharmaceutical and other chemical industries, as well as in academic research and teaching, has grown significantly in recent years. It is important that undergraduate students in the sciences learn about this fast-developing field. Therefore, a multipurpose computational chemistry laboratory is envisioned that impacts students from the freshman to the senior level. The major emphasis is in the Chemistry and Biological Sciences Departments, where several new experiments with computational experiences are being introduced; the Geography Department is also using the facility. The laboratory facility provides a large number of students on the campus an opportunity to complete a combination of visualization, mathematical and molecular modeling experiments as part of the chemistry curriculum, as well as curricula in Biological Sciences and Geography. The design of an advanced course in modeling offers to students a deeper understanding of underlying principles. The facility is also to be used by the other science departments and impacts science education across the curriculum. The PIs are modifying exercises from the science education literature and from contemporary research for adaptation and implementation at their institution.
The goal of the project is to provide students with the opportunity both to learn a variety of computational and modeling packages, some which are being taught through the existing Computer Center, and to use these packages as an aid to understanding chemical concepts. Specific modeling exercises being introduced into the participating Chemistry, Biology, and Geography classes are based on experiments identified from the literature on science education and from use of the World Wide Web, recent scientific advances, and emerging new methodologies.
In general, lower-level students in Chemistry and Biological Sciences use the laboratory to visualize concepts they learn about in their classes. Upper-level students also use the lab in this way but benefit further from an advanced course, devoted specifically to Molecular Modeling. This course is designed to examine molecular modeling theory, underlying assumptions and equations of molecular mechanics, semi-empirical and ab-initio quantum mechanics, and molecular dynamics/Monte Carlo methods. The course also investigates advanced problems such as the multiple minimum problem with flexible peptides, using both calculations and experimentation. Students in the Geography Department enrolled in remote sensing, meteorology and climatology courses use the computer for mathematical calculation and climate visualization activities.
A web-site is being created to make modeling software and databases available for at-home and in-lecture use by all participating departments. Capabilities afforded by the cluster are being made available to faculty members from across campus.
