Molecular Dynamics

H. Edward Donley

The shapes of many molecules are important for their function in biological systems. For example, the shapes of some molecules in cell walls permit only certain molecules to pass through. We will look at how systems of differential equations can be used to model molecular systems. We will then look at numerical methods that enable us to approximately solve these equations on computers. In particular, we will look at special considerations needed to model large molecules, such as proteins, on high performance supercomputers. Results will be demonstrated using computer animations. This material is based on a student project in the Numerical Methods for Supercomputers course.

Go up to the Fall 95 schedule.