PSCA10093P Atomistic modeling of the resting and activated states of a voltage-gated potassium channel voltage-sensing domain; PI: J. Alfredo Freites, University of California, Irvine [Returning user, identified for 50,000 node-hours]*

PSCA10100P Dynamics of Calcium-Dependent Processes Essential for Cadherin Function in Hearing and Deafness; PI: David Corey, HHMI & Harvard Medical School [Returning user, identified for 100,000 node-hours]

PSCA10102P Capturing Large-Scale Structural Transitions in Membrane Transporters at Atomic Resolution; PI: Emad Tajkhorshid, University of Illinois, Urbana-Champaign [Returning user, identified for 100,000 node-hours]

The time allocations for the 44 proposals identified by the committee as meeting or exceeding the selection criteria for time allocations total approximately 2,890,000 node-hours. Of the 44 proposals identified, 15 were identified at the 100,000 node-hour level and 29 at the 50,000 node-hour level.2 A total of 1,340,000 node-hours were allocated to 23 proposals whose principal investigator did not receive time on Anton during the past year (identified as “new users”). The remaining 1,550,000 node-hours are allocated to 21 proposals from investigators who had received first round time allocations (indentified as “returning users”).

After considerable deliberation, the committee has concluded that the most appropriate use of the remaining 110,000 node-hours would be for the Pittsburgh Supercomputing Center to use its discretion to allocate additional time to Group 1 proposals under the following guidelines:

  1. No PI should be allocated more than a total of 100,000 node-hours
  2. PIs may petition PSC for additional time after they have used their initial allocation
  3. Preference should be given to PIs who did not receive allocations in the first round

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 2011 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.


Robert L. Jernigan

cc: Dr. Markus Dittrich, Pittsburgh Supercomputing Center
  Dr. Warren Muir, National Research Council
  Dr. Frances Sharples, National Research Council


2 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.

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