CHEM537

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CHEM537

Molecular Modeling CHEM537 FA

Not Currently Offered

The theory behind molecular modeling techniques will be discussed, along with hands-on experience using HyperChem. Techniques such as Energy Minimization, Monte Carlo, molecular dynamics, Brownian dynamics and quantum simulations will be discussed in detail. Relevant statistical mechanical concepts will be reviewed. Algorithms, implementations, limitations and problems associated with existing modeling techniques will then be examined. Theory and implementation of selected free energy simulation techniques will be discussed. Hands-on session using HyperChem on a 486-PC will involve direct application of techniques such as performing EM on a molecule of choice.

MAJOR READINGS

J. M. Haile, MOLECULAR DYNAMICS SIMULATION,
ELEMENTARY METHODS, Wiley Interscience (text)
Additon reference:
Allen & Tildesley, COMPUTER SIMULATION OF LIQUIDS, Oxford
University Press.

EXAMINATIONS AND ASSIGNMENTS

Three computer projects plus one final project.

ADDITIONAL REQUIREMENTS and/or COMMENTS

Undergraduates must add this course during Drop/Add.

COURSE FORMAT: Lecture Computer sessions

REGISTRATION INFORMATION

Level: GR Credit: 1.00

Prerequisites: CHEM337

Last Updated on MAR-22-1999

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