Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics (2010) / Chapter Skim
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for Biomolecular Simulation Time on Anton, a supercomputer specially designed and built by D.E. Shaw Research (DESRES)
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The judgments of the committee are based on which proposals adequately met or exceeded the selection criteria described above and on the estimates of required simulation time provided by the applicants. The committee was also permitted to Neither reviewer participated in the final committee discussion and assessment to achieve consensus on the list of proposals that best met the selection criteria.
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The committee then considered the slate of proposals as a whole, came to a consensus on the assignment of proposals into the three groups and, in some cases, decided to suggest a modified allocation of time on Anton. The committee concluded that the proposals listed below best meet the selection criteria set forth in the RFP for Biomolecular Simulation Time on Anton.
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* PSCA10081P Exploring Lipid-Protein Interactions Using Microsecond-scale Molecular Dynamics Simulation; PI: Toby Allen, University of California, Davis [Returning user, identified for 100,000 node-hours]
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PSCA10095P Long Time Scale Molecular Dynamics Simulation of Protein Folding; PI: Martin Gruebele, University of Illinois, Urbana-Champaign [Returning user, identified for 100,000 node-hours] PSCA10096P Computational Design and Evaluation of Novel Enzyme Catalysts; PI: Kendell Houk, University of California, Los Angeles [Returning user, identified for 50,000 node-hours]
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PSCA10071P Molecular Dynamics Simulations of Conformational Dynamics in the p38α MAP Kinase: Effects of the Apo State's Flexibility on Inhibitor Binding Affinity; PI: Adrian Elcock, University of Iowa [Returning user, identified for 50,000 node-hours]
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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.
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Roster and Biographical Sketches of Committee Members and Reviewers E The Board on Life Sciences, the Board on Chemical Sciences and Technology, and the National Academies F
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