Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Fourth Round (2013) / Chapter Skim
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Letter report
Letter report
Pages 1-7
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The success of the program has led DESRES to make the Anton machine housed at PSC available for an additional 3,700,000 node-hours over the period following October 2013, and DESRES has asked the National Research Council to once again facilitate the allocation of time to the noncommercial research community. The work of the National Research Council committee to evaluate proposals for time allocations was supported by a contract between D.E.
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• Justification for Requested Time Allocation, including a clear and well-justified need for multi-microsecond simulation timescales and a clear and convincing justification that the length and number of proposed simulation runs and node-hours requested are necessary and sufficient to achieve the scientific objectives. • Investigator Qualifications and Past Accomplishments, including the appropriate experience and training to successfully conduct the proposed studies, evidence of knowledge and prior experience in molecular simulations, and past publications.
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, the committee automatically reduced the 2013 allocation request by 10%. In numerical order by proposal submission number, the proposals judged by the committee as best meeting the selection criteria of the RFP are: PSCA13003P The calcium dependent regulation of thin filament protein troponin – molecular dynamics insights of troponin relaxation and activation pathways; PI: Lu, University of Illinois at Chicago [New user, identified for 25,000 node-hours]
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PSCA13018P Using Microsecond Simulations to Characterize Cholesterol Interactions with Chemokine Receptors; PI: Handel, University of California San Diego [New user, identified for 50,000 node-hours]
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PSCA13043P An unconventional approach to rhodopsin activation using detergent micelles; PI: Mertz, West Virginia University [New user, identified for 50,000 node-hours] PSCA13044P Kinetic studies of heterogenous folding pathways in a hyper-stable RNA motif; PI: Garcia, Rensselaer Polytechnic Institute [New user, identified for 100,000 node-hours]
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PSCA13070P Dynamics of the Resting State of the Ci-VSP Voltage Sensor Under Applied Transmembrane Potentials; PI: Perozo, University of Chicago [New user, identified for 100,000 node-hours] PSCA13072P Polycyclic Natural Products and Analogues through Computational Enzyme Engineering: Upstream Design for New Polyketide Building Blocks; PI: Pande, Stanford University [Returning user, identified for 45,000 node-hours]
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Markus Dittrich, Pittsburgh Supercomputing Center Dr. Gregory Symmes, National Research Council Dr.
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