Center for Computational Sciences

Mission Statement: The mission of the Center for Computational Sciences (CCS) is to consolidate expertise at Duquesne University that fosters interdisciplinary research in computational sciences, provides novel educational experiences for students, and creates joint funding opportunities.

Overview: The CCS is an interdisciplinary organization of faculty members, postdoctoral fellows, graduate and undergraduate students from the Departments of Chemistry and Biochemistry, Physics, and Mathematics and Computer Sciences. The CCS provides an exciting and stimulating learning environment for the advancement of computational sciences. A number of computational resources from cutting edge hardware to modern scientific software packages is provided by the CCS to its members. In the future, the CCS plans on sponsoring distinguished seminar speakers, provide financial support for students attending scientific meetings, and create student scholarships for student recruitment at Duquesne University.

Computed diffusion of substrate into acetylcholesterease.

Binding region of sperm-whale myoglobin.

Facilities: The CCS currently has a 16 processor IBM SP and two 16 processor Dec Alpha Beowulf clusters. The IBM SP has 400 gigabytes of disk space and each node contains one gigabyte of memory. Each Beowulf cluster has 84 gigabytes of disk space with 256 megabytes of memory for each node. In addition, a group of 30 667Mhz Pentiums III with 780 GBytes of disk space are used for problems that can be solved using coarse-grained parallelism. The following software packages are available within the CCS: Quantum Chemistry: Gaussian98, GAMESS-US, NWChem; Molecular Mechanics: AMBER, CHARMM, LAMMPS, NWChem, BOSS; Electrostatics: UHBD, DelPhi; and Visualization: MOE, InsightII; Statistical Software: S-PLUS and MATLAB.

Impact: The CCS is using state of the art computer hardware and software for the discovery of new medicines, industrial catalysts, agrochemical, and other advanced engineering materials. The CCS will continue to create new tools for computer-aided molecular design, explore new areas of interdisciplinary research, and train a new generation of scientists by applying these tools to key challenges in medicine and industry.

Faculty: The CCS consists of nine faculty that come from the various Schools and Departments across the Duquesne campus. This multi-disciplinary make-up of the CCS is one of its many strengths. The faculty comprising the CCS are:

Jeffrey D. Evanseck Ph.D. 1990, University of California Los Angeles	Professor Evanseck is the current Director of the Center for Computational Sciences and is an associate faculty member of the Department of Chemistry & Biochemistry. His interests are in the study of organic and biochemical reactions using quantum chemistry and classical physics.
Jeffry D. Madura Ph.D. 1985, Purdue University	Professor Madura is the Chair of the Department of Chemistry & Biochemistry. His interests are in the development and application of theoretical methods to study the structure, function and dynamics of biological systems.
Julian Talbot Ph.D. 1985, Southampton	Professor Talbot is an associate professor in the Department of Chemistry and Biochemistry. His interests are in the development and application of statistical mechanical methods to study adsorption phenomena.
Bret Larget Ph.D. 1994, University of California Berkeley	Professor Larget is an associate professor and Director of Research for the Department of Mathematics and Computer Science. His primary research interests are in computational molecular evolution and Bayesian statistics.
Don Simon Ph.D. 1990, University of Texas Austin	Professor Simon is a member of the Department of Mathematics and Computer Sciences. His research interests include computational biology, natural language processing, and automated theorem proving.
Patrick Juola Ph.D 1995, University of Colorado	Professor Juola is an assistant professor in the Department of Mathematics and Computer Science and a member of the Center for Survivable Systems at Carnegie Mellon University. His primary interests are in the analysis of complex systems including the processing of language in the human mind/brain.
John Kern Ph.D. 2000, Duke University	Professor Kern is an assistant professor in the Department of Mathematics and Computer Science. His interests are in all areas of statistical application (Bayesian especially). He has done recent research on improving statistical models for spatial data.
Stacey Chastain Ph.D. 2000, University of Florida	Professor Chastain is an assistant professor in the Department of Mathematics and Computer Science. Her primary research interests are in partial differential equations, geometric flows and the flow of harmonic maps, and PDE-based image processing.
Ethan Benatan Ph.D. 1998, University of Pittsburgh	Dr. Benatan is a member of the Computer Technology Services in which he is Director of the Help Desk. His degree and interests are in the field of Computational Biology.