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Tutorial Details: Introduction to Biomolecular Simulation Using CHARMM

Date: Tuesday, September 20, 2005, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Assistant Professor Yuk Sham, Center for Drug Design

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is an academically and commercially distributed software program for molecular dynamics (MD) simulations. It is used extensively to simulate the dynamic behavior of molecular and biomolecular systems as well as free energy calculations.

This tutorial will cover the basic fundamental theory of MD simulation and how MD simulation can be used to study the conformational dynamics of a biomolecular system. This tutorial will also show you how to write command files for doing a simple MD simulation and how to carry out a typical analysis in CHARMM.

Level:
Prerequisites: Basic knowledge of classical mechanics and chemical structure