The Faculty of Science in Holon Institute of Technology invites:
Colloquium in Mathematics and Computer Science
Thursday | 25.12.13 |Science Building 8 Room 424 | At 15:00
One of the major unsolved problems in computational chemistry is finding the global minima of large molecules as proteins. The potential energy surface (PES) of large molecules can be described as a 3n dimensional surface, where n describes the number of atoms and can vary from 1000-5000.
This lecture will describe two usages of PES theory.
The first uses the RRKM/MD hybrid method for exploring PES of small molecules, and the second uses trajectory analysis for revealing the mental map representation of the environment in rats.