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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Fifth Round (2014) / Chapter Skim
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Letter report
Pages 1-10

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From page 1...
... The program seeks to continue to support research that addresses important and high impact questions demonstrating a clear need for Anton's special capabilities. The success of the program has led DESRES to make the Anton machine housed at PSC available for an additional 3,300,000 node-hours over the period following October 2014, and DESRES has asked the National Research Council to once again facilitate the allocation of time to the non-commercial research community.
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From page 2...
... Following guidance provided by DESRES and PSC, the committee drew on these progress reports as supplemental material in its consideration of proposals. The committee also received information from PSC on the number of node-hours of simulation time remaining on 2013 Anton allocations.1 As explained in the RFP, staff at PSC conducted an initial assessment of all proposal submissions for completeness and to determine whether they were technically feasible for simulation on Anton.
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From page 3...
... PSCA14004P The Roles of Protein Conformational Dynamics and Lipid Membrane Properties in the Function of Β-Barrel Assembly Machinery; PI: Karen Fleming, Johns Hopkins University [New user, identified for 100,000 node-hours] PSCA14005P Roles of N-linked Glycans and GPI Anchor in Human Prion Protein Misfolding; PI: Wonpil Im, University of Kansas [Returning user, identified for 100,000 node-hours]
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From page 4...
... * PSCA14026P Substrate-Specific Allosteric Behavior in the Leucine Transporter from Analysis of Microsecond-Scale Molecular Dynamics Simulations; PI: Harel Weinstein, Weill Cornell Medical College of Cornell University [Returning user, identified for 91,000 node-hours]
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From page 5...
... PSCA14048P Real Time Exploration of Photosynthetic Light Harvesting Complex 2 (LH2) and Their Membrane Environments; PI: Seogjoo Jang, Queens College of the City University of New York [New user, identified for 60,000 node-hours]
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From page 6...
... E Shaw Research and the Pittsburgh Supercomputing Center to consider whether additional guidance on the maximum number of proposals with which a senior investigator may be affiliated would add clarity to any future rounds of proposal solicitations.
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From page 7...
... Markus Dittrich, Pittsburgh Supercomputing Center Dr. Gregory Symmes, National Research Council Dr.
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From page 9...
... Individual Proposal Summary Evaluations C Proposal Evaluation Criteria D
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Key Terms

  • molecular dynamics
  • selection criteria
  • shaw research
  • time allocations
  • pittsburgh supercomputing

  • supercomputing center
  • dynamics simulations
  • time allocation
  • requested time
  • available simulation

  • biomolecular simulation
  • proposed research
  • simulation timescales
  • anton machine
  • conformational dynamics

  • fifth round
  • previously received
  • progress reports
  • supercomputing time
  • anton time

  • time scale
  • time exploration
  • modified time
  • time remaining
  • time provided

  • time remained
  • dynamics simulation
  • time extensions
  • time available
  • lesser time


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