Wednesday, October 5, Dr. Istvan Kolossvary from D.E. Shaw Research will discuss Desmond 3.0 in an all-day hands-on tutorial. Registration required ($55/per person including lunch). Registration spaces are very limited and will be reserved on a first come/first served basis.

Wednesday, October 5, 2011
9:30am-5:00pm
Countway Library, Computing Room L2-025, Harvard Medical School
10 Shattuck St, Boston, MA 02115

To register please go to: https://www.events.harvard.edu/web/4732

Abstract: The tutorial will include hands-on exercises in preparing structure files, simulating the system, and analyzing results. We will start with simple protein simulations as well as basic workflow issues, followed by configuring advanced options, preparing a membrane protein simulation, an example of FEP relative binding free energy calculation, and, if time permits, a metadynamics example. Each participant will have a dedicated remote server running Desmond on the Amazon CC2 cloud.

Hosted by: Piotr Sliz