Chemistry and Computer Algebra
Drexel University, Creese Student Center, Behrakis Grand Hall, August 7, 2003

A one-day workshop to increase dialog between chemists and computer scientists concerning the application of computer algebra/symbolic computation to industrial and academic research and teaching.

Software systems (Derive, Macsyma, Maple, Mathematica, Reduce, etc.) that differentiate, integrate and solve equations symbolically, and their mathematical/algorithmic infrastructure are used increasingly to support research in chemistry and life sciences and in chemistry education. Recently reported research applications of computer algebra include data analysis, electronic structure, enzyme kinetics, molecular combinatorics, docking and dynamics, nuclear magnetic resonance, pharmacokinetics, polymerization, and statistical thermodynamics. Applications have been reported to industrial plant design and operation for the chemical industry. Educational applications span the physical chemistry curriculum, and provide prototypes for research work.

MEDICINAL CHEMISTRY AND COMPUTER ALGEBRA

9.00 George W. Milne (Journal of Chemical Information and Computer Sciences)
Chemistry and Mathematics - Problems and Challenges

9.30 Karin Gatermann (Konrad-Zuse-Zentrum für Informationstechnik, Berlin)
Steady states of systems with mass action kinetics

10.00 David Diller (Pharmacopeia, Inc., Princeton, NJ)
The challenges of predicting and understanding protein-ligand interactions

10.30 Coffee break

11.00 Terry Stouch (Bristol Myers Squibb, Princeton, NJ)
Computation and drug design

11.45 Dinesh Manocha (University of North Carolina, Chapel Hill, NC)
Elimination theory and conformational analysis

12.30 Discussion

1.00 Sandwiches and pizza

COMPUTER ALGEBRA IN CHEMICAL EDUCATION AND RESEARCH

1.30 Michelle Francl (Bryn Mawr College, Philadelphia, PA)
Chemistry instruction using Mathematica

2.00 Bruce McCullough (Drexel University, Philadelphia, PA)
Statistics with Mathematica: the Easy Way and the Hard Way

2.30 Theresa Julia Zielinski (Monmouth University, Long Branch, NJ)
Development and Dissemination of Mathcad Templates for Physical Chemistry Education

3.00 Coffee Break

3.30 Reinhard Laubenbacher (Virginia Bioinformatics Institute, Blacksburg, VA)
Reverse-engineering of biochemical networks

4.00 Karl Sohlberg (Drexel University, Philadelphia, PA)
Computer algebra in the practice and teaching of theoretical chemistry, a few vignettes

4.20 Michael Barnett (CUNY)
Force fields and symbolic computation

4.40 Werner Krandick (Drexel)
Polynomial equations in chemistry and chemical engineering

5.00 - 5.30 Discussion

Sponsored by the Departments of Chemistry, Chemical Engineering and Computer Science at Drexel University in conjunction with the International Symposium on Symbolic and Algebraic Computation.

Questions about the workshop can be addressed to chemcal@cs.drexel.edu.

The registration fee is $20. Registration has closed.

Organizers:

• Cameron Abrams (Drexel University, Chemical Engineering)
• Michael Barnett (Professor Emeritus, City University of New York, Computer and Information Science)
• Karl Sohlberg (Drexel University, Chemistry)
• Werner Krandick (Drexel University, Computer Science)