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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.
COURSE FORMAT: Lecture
Level: GRAD Credit: 1 Gen Ed Area Dept: NONE Grading Mode: Student Option
Prerequisites: CHEM337
Last Updated on MAR-24-2000
Copyright Wesleyan University, Middletown, Connecticut, 06459