2014 Student Research Conference:
27th Annual Student Research Conference

Computer Simulation of Organic Molecules
Brian A. Wilson
Dr. Mohammad Samiullah, Faculty Mentor

This paper looks at the methods of simulating complex organic molecules and searching configurations for low energy states. This research is based in part on the works of the Nobel prize winning program CHARMM (Chemistry at Harvard Macromolecular Mechanics) but also looks at the process of simulation as a whole. The CHARMM program uses a combination of molecular mechanics and quantum mechanics to simulate reactions between molecules and simulated folding of large molecules such as proteins. While the algorithms used have become more sophisticated over years of use and refinement, it is suspected that there is still a large amount of room for improvement.

Keywords: Simulation, Molecular Mechanics, Biomolecules

Computer Science

Presentation Type: Oral Paper

Session: 203-1
Location: MG 1096
Time: 9:30

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