Mary Van Vleet, Ph.D.
Chemistry and Biochemistry
Albro-Falconer-Manley Science Center 376
Ph.D., University of Wisconsin - Madison
B.S., Harvey Mudd College
Computational chemistry has become an exceptionally important tool in the study of chemical processes, with an ever-increasing ability to address important topics ranging from materials design to protein folding and drug screening. In the Van Vleet lab, we use molecular dynamics (the process of solving Newton’s equations of motion for molecular systems) to simulate a wide variety of non-covalent chemical interactions, with an emphasis on problems of industrial and/or biological relevance. These simulations always require, as input, a description of the energetics of interacting species, and so another important focus of our group is the development of accurate and broadly-applicable models for intermolecular interactions.
Work in our lab is inherently multi-disciplinary, and projects in our lab will teach students, not only the fundamental physics of intermolecular interactions, but also the tools of scientific computing and molecular modeling. All students with an interest in chemistry, physics, and/or computer science are highly encouraged to contact Dr. Van Vleet for more details or to get involved in research.