The Jeffry D. Madura Research Group
Research in our laboratory consists of the development and application of computational methods to diverse systems of interest. The research projects are interdisciplinary in nature, including subjects from organic chemistry, physical chemistry, analytical chemistry, inorganic chemistry and biochemistry. The group utilizes various computational tools such as Gaussian 98/03, GAMESS, CHARMM, AMBER, MOE, CAChe, UHBD, NAMD, and DL_POLY. Students in the group interact with faculty members within the Department as well as faculty from Pitt and PSC. Students also work with and visit scientists at IBM Almaden and the Pittsburgh National Energy Technology Laboratory.
We are currently working in four areas:
- Application of molecular mechanics and dynamics to study the structure/function of proteins interacting with surfaces.
- Study of substrate-receptor interactions using a variety of computational tools, such as Brownian dynamics and Poisson-Boltzmann electrostatics.
- Application of quantum mechanical calculations to understand the reactivity of nitrile anions.
- Development of new and novel software programs that can be used in the above research projects.
Jeffry D. Madura
Professor & Chair
Department of Chemistry
Center for Computational Sciences
308 Mellon Hall
600 Forbes Avenue
Pittsburgh, PA 15282