CHE 596-602 Introduction to Molecular Simulation
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This course will cover the concepts behind molecular simulation methods at the quantum, atomistic, and mesoscale levels, and the practical issues that arise when using them. We will also cover the basics of running simulations in Unix/Linux-based environments, and some of the modern chemoinformatics methods that combine simulation tools with Machine Learning and Metaheuristics methods. The course will contain two tracks: a basic track for people unfamiliar with molecular simulation, and an advanced for people who already work with or do research in molecular modeling. The assignments will be different for both tracks. 3 credit hours.



Dr. Erik Emilio Santiso, Assistant Professor
Chemical and Biomolecular Engineering
Engineering Building I (EB1) 2100D
Box 7905
NCSU Campus
Raleigh, NC 27695

Phone: 919-515-2520
Fax: 919-515-3465
Email: eesantis@ncsu.edu

  CHE 596-602 Moodle Course Website