Computers
in
Chemistry and Biochemistry
The outline below orginated from the course outline for a January term course
in the Chemistry and Biochemistry
Department at Calvin College taught
by Roger DeKock and Terry
Gray. We have expanded it so that it functions as a collection of resources
(including some assignments for students) for using computers in chemistry
and biochemistry. Topics that are covered include spreadsheets, equation
solvers, molecular modeling, computerized data acquisition and chemistry
and the Internet. Funding for some of these projects came from NSF-ILI
(9251350) and NSF-UCD (9150419)
Day 1
Course Introduction
Introduction to the Internet: E-mail, Network News & WWW
Assignment 1
Day 2
Spreadsheets - Wingz
Assignment 2
Day 3
Equation Solving - TK Solver
Assignment 3
Day 4
Equation Solving - Mathematica
- A Mathematica notebook on
using graphics
- A Mathematica notebook on
using functions
- Here is Mathematica's own home
page. Chemists should browse in the Applications directory of MathSource
Electronic Library.
Assignment 4
Day 5
WWW and Chemistry
Assignment 5
Day 6
Molecular Mechanics and Dynamics - Theory
Assignment 6
Day 7
Molecular Mechanics and Dynamics - Chem3D Plus
Assignment 7
Day 8
Introduction to the SGI Workstations
Introduction to Spartan
Assignment 8
Day 9
Introduction to Quantum Chemistry - Particles, Waves and Atoms
Assignment 9
Day 10
Quantum Chemistry of Diatomic Molecules
Assignment 10
Day 11
Quantum Chemistry of Polyatomic Molecules (Spartan)
Assignment 11
Day 12
Quantum Chemistry of Polyatomic Molecules (Spartan)
Analysis of the Wavefunction and Orbital Energies to Provide Chemically
Useful Information
Assignment 12
Day 13
Projects
Preparing WWW Documents
Assignment 13
Day 14
Projects
Day 15
Projects
Day 16
Presentations
Terry M. Gray
grayt@calvin.edu