How To Reach C&ENACS Membership Number


September 16, 2002
Volume 80, Number 37
CENEAR 80 37 pp. 35-39
ISSN 0009-2347

Page: 1 | 2 | Previous Page

EDUCATORS ARE also taking advantage of computers' unique ability to foster collaborations. PCOL (Physical Chemistry Online), a system developed by Zielinski, chemistry professor Marcy H. Towns at Ball State University in Muncie, Ind., and their colleagues, allows students to do chemistry projects online with students at other schools. "From a teaching perspective, that's one of the biggest advantages," Towns said.

Tackling subjects from hair dyes to the thermodynamics of bungee jumping, chemistry students from 22 institutions since 1996 have participated in the program, analyzing data and discussing problems with the help of faculty, who assume an online facilitator role.

"When you design online modules where collaboration is key, you've got to include tasks that encourage discussion," Towns said. Students need to analyze data or do a synthesis for which they have to compare data and draw conclusions, or do evaluations in which they look at data and use it to answer questions or solve a problem, he said. The questions must be hard enough that students need to talk about them with each other to solve them.

"Very seldom in industrial chemistry do you make a measurement and say 'Here's the result, that's all there is to it,' " Towns noted. For example, drug researchers will need to work with the Food & Drug Administration or other agencies. "There's a whole lot more to problem-solving than going and getting a measurement," she said.

"The projects also mimic what they will have to do as graduate students," Towns added. "Chemistry and chemical engineering don't work in a vacuum. You have to be able to communicate effectively."

Towns and her colleagues recently analyzed data from PCOL discussion boards and student surveys. The results, Towns said, highlight the important role of faculty facilitators, as well as show that the program is reaching students across the board. "We know we're creating modules for everybody, not just males or females or a particular ethnic group," Towns said. They're now working on a faculty handbook as well as a CD.

Today's undergraduates are also being introduced to molecular modeling. Michelle M. Francl, chemistry professor at Bryn Mawr College, in Pennsylvania, designed a new course--mathematical modeling of chemical phenomena--which fills a niche for the college's large contingent of math and chemistry majors, who have a strong interest in applied math. "We were trying to develop a course to serve them both," Francl said.

Francl starts her students out with a random-walk problem; they talk about the phenomenon and review different variations, such as self-avoiding or nonreversing random walks, Francl said. The students also look for examples of these models in published papers. "It's useful for them to know that an answer might be in another discipline's literature," Francl said. "Stuff is moving--does it matter whether it's molecules or elk?"

The students then write programs, attempting to reproduce published answers. Students with results closest to those in the literature win prizes: highly coveted items such as a beaker mug or trinkets brought home from ACS meetings. "They're as bad as second-graders" winning a prize in a contest, Francl joked.

Solving the problem in different ways also brings students face to face with the reality of real-world computer use: Some approaches might get better answers but might take much longer, and would therefore be much more expensive.


FOR GRADUATE STUDENTS gearing up to enter the computer- and bioscience-driven industrial world, bioinformatics programs are springing up across the country. Masayuki Shibata, biomedical informatics professor at the University of Medicine & Dentistry of New Jersey's School of Health Related Professions, in Newark, described his institution's program in biomedical informatics.

Computers' three-dimensional graphics capabilities also bring a much-needed perspective to the learning process. For example, potential energy surfaces are particularly difficult for students to visualize, so Alexander Grushow, chemistry professor at Rider University, in Lawrenceville, N.J., developed a program called PTRJ to make that task easier.

PTRJ, published in the Journal of Chemical Education [77, 1527 (2000)], began as a "really old, clunky program" used while Grushow was a graduate student at the University of Minnesota, he says. As computer technology improved, Grushow made the program increasingly sophisticated, adding a graphic interface.

With PTRJ, a student chooses a state for the H + H2 system, then calculates a classical reaction trajectory to end up with the final state of the system. An animation of three atoms at the bottom of the screen accompanies the program's plotting of the trajectory path.

"The student needs to answer questions such as, Does a reaction occur? What is the energy distribution among the product species? How did the initial conditions affect the outcome of this reaction?" Grushow said.

"This visualization, in direct conjunction with the plot of the trajectory path, allows students to quickly become expert at visualizing the motions of the atoms" on the potential energy surface, Grushow explained in his paper.


POCKETED Students learn how to design antituberculosis drugs that will bind to the active site of a key TB protein ( top of page) using CAChe software.

THE CHEMISTRY DEPARTMENT at Pacific University, in Forest Grove, Ore., has used Fujitsu's CAChe semiempirical modeling software for more than a decade. Chemistry professor James O. Currie and undergraduate student Crispin Wong created a laboratory workbook, "Teaching with CAChe," designed to help students with general chemistry.

Spurred on by the workbook, George D. Purvis III, vice president for the CAChe product line, and University of Florida chemistry professor Nigel G. J. Richards decided to design a teaching unit for proteins as well. "This is an area where software is undergoing a lot of changes, because the research taking place is related to the life sciences," Purvis said. "So it became obvious we needed to fill that gap in teaching exercises to deal with something related to biochemistry."

Students are presented with a problem: Design a better antituberculosis drug. Mycobacterium tuberculosis produces a purine nucleoside phosphorylase (PNP), inhibition of which could render the bacillus inactive. But drug designers need to avoid creating molecules that could also inhibit human PNP. With help from the program, students can visualize and analyze PNP and design docking ligands.

Indeed, computer teaching aids for more complicated molecules and chemical systems are the wave of the future, Foresman said. Eventually, computers will help students learn about and model systems that include hundreds of molecules in solution, or even solid phases. "You need that to understand catalysis and surfaces," he noted. "Those are the areas where you really want students to see the whole picture."

CAChe, Fujitsu's semiempirical molecular modeling program:
Journal of Chemical Education Software:
LabWorks, a system for hooking lab instruments up to a computer:
LUCID (Learning and Understanding through Computer-based Interactive Discovery), a computer-based version of the workbook Foundations of Chemistry:
Mathcad, mathematical calculation software:
Mathcad Documents for Physical Chemistry:
Mathematica, software for teaching mathematics:
Mathematical Modeling of Chemical Phenomena, for an undergraduate class at Bryn Mawr College:
Molekel, a molecular graphics package for visualizing molecular and electronic structure data:
Online educational systems: WebCT:; Blackboard:; and CPS (Classroom Performance System):
PCOL, Physical Chemistry Online, an interinstitutional computer-based system for teaching physical chemistry:
Spartan, molecular modeling software:

Page: 1 | 2 | Previous Page


Chemical & Engineering News
Copyright © 2002 American Chemical Society

Go To
Related Stories

[C&EN, July 23, 2001]

[C&EN, June 11, 2001]

[C&EN, September 14, 1998]

Related People
E-mail this article to a friend
Print this article
E-mail the editor

Home | Table of Contents | Today's Headlines | Business | Government & Policy | Science & Technology | C&EN Classifieds
About C&EN | How To Reach Us | How to Advertise | Editorial Calendar | Email Webmaster

Chemical & Engineering News
Copyright © 2002 American Chemical Society. All rights reserved.
• (202) 872-4600 • (800) 227-5558

CASChemPortChemCenterPubs Page