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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Eleventh Round (2020) / Chapter Skim
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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Eleventh Round
Pages 2-8

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From page 2...
... available to the non-commercial research community, based on the advice of previous National Research Council committees. As in those prior rounds, the goal of the eleventh RFP for simulation time on Anton 2 is to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations.
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From page 3...
... The judgments of the committee are based on which proposals best met the selection criteria described above and on the estimates of required simulation time provided by the applicants. The committee was permitted to consider a modified time allocation if it concluded that the proposed research required a greater or smaller number of node-hours than initially requested by an applicant, up to the 460,000 MDUs maximum.
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From page 4...
... * IBN130013P Maria Bykhovskaia, Wayne State University; Protein Machinery Regulating Synaptic Vesicle Fusion [Returning user identified for 294,207 MDUs]
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From page 5...
... MCB130045P Albert Lau, Johns Hopkins University; Allosteric Signaling Pathways in the NMDA Receptor [Returning user identified for 460,000 MDUs] MCB130048P David Cowburn, Yeshiva University; Dynamic Interaction of Metabolic Regulator Maf1 and Pol III RNA Polymerase [Returning user identified for 460,000 MDUs]
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From page 6...
... MCB180088P Oliver Beckstein, Arizona State University; Conformational Transition of a Secondary Transporter [Returning user identified for 189,225 MDUs]
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From page 7...
... * MCB200082P Shivangi Nangia, North Dakota State University; Disruption of Bacterial Persister Cells by Antimicrobial Peptides (AMPs)
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From page 8...
... MCB200099P Moitrayee Bhattacharyya, Yale University; Conformational Landscape of the Intrinsically Disordered Regions in Dyrk3 and Their Interactions with the Kinase Domain [New user identified for 152,031 MDUs] The time allocations for the 55 proposals identified by the committee as best meeting the selection criteria for time allocations total approximately 15,800,000 MDUs.
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Key Terms

  • molecular dynamics
  • simulation time
  • molecular determinants
  • conformational changes
  • lipid bilayers

  • selection criteria
  • western university
  • cyclic nucleotide
  • sodium channel
  • intrinsically disordered

  • synaptic vesicle
  • dynamics simulations
  • temple university
  • atomistic modeling
  • portland state

  • using molecular
  • arizona state
  • dynamic conformational
  • conformational selection
  • conformational dynamics

  • dakota state
  • exploring molecular
  • molecular interactions
  • molecular selectivity
  • molecular mechanism

  • protein conformational
  • membrane signaling
  • western reserve
  • rdrp dynamics
  • human serotonin


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