PSCA12056P Simulating Gating Transitions in Glutamate Receptors; PI: Kurnikova, Carnegie Mellon University [New user, identified for 65,000 node-hours]*
PSCA12057P Microsecond MD Studies of Allosteric Drugs in the Imidazole Glycerol Phosphate Synthase; PI: Batista, Yale University [Returning user, identified for 65,000 node-hours]*
PSCA12058P Polycyclic Natural Products and Analogues through Computational Enzyme Engineering; PI: Pande, Stanford University [Returning user, identified for 65,000 node-hours]*
PSCA12059P Structural basis for the Thermostability of mutant G-protein coupled receptors; PI: Vaidehi, City of Hope Medical Center [New user, identified for 50,000 node-hours]*
The time allocations for the 45 proposals identified by the committee as best meeting the selection criteria for time allocations total approximately 3,655,000 node-hours. Of these proposals, 26 were identified at the approximately 100,000 node-hour level and 19 at the approximately 50,000 node-hour level.1 A total of 956,000 node-hours were allocated to 13 proposals whose principal investigator did not receive time on Anton during the past two years (identified as “new users”). The remaining 2,699,000 node-hours are allocated to 32 proposals from investigators who had received previous round time allocations (indentified as “returning users”).
In carrying out its task, the committee identified as many promising proposals as possible given the constraints on the total available simulation time. The committee also encourages D.E. Shaw Research and the Pittsburgh Supercomputing Center to establish a collective repository to share data generated, because the trajectories obtained may be of use to other investigators in the community.
The committee would like to thank D.E. Shaw Research, the Pittsburgh Supercomputing Center, and all of the 2012 Anton applicants for the opportunity to assist in identifying the proposals best meeting the selection criteria for time allocations on the Anton machine. The committee members were universally enthusiastic about the potential advances in the field that are facilitated by Anton and are looking forward to seeing the important new results from the Anton users.
L. Mario Amzel
Dr. Markus Dittrich, Pittsburgh Supercomputing Center
1 The 100,000 node-hour level is defined as proposals that were identified for 70,000 node-hours or greater. The 50,000 node-hour level is defined as proposals that were identified for less than 70,000 node-hours.