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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Thirteenth Round (2022) / Chapter Skim
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Letter Report
Pages 2-8

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From page 2...
... over the period following November 2022, and DESRES asked the National Academies to again facilitate the allocation of time to the non-commercial community. The work of the committee to evaluate proposals for time allocations was supported by a contract between DESRES and the National Academy of Sciences and was performed under the auspices of the National Academies' Board on Life Sciences.
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From page 3...
... 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 maximum 460,000 MDUs. Initial reviews of the proposals were provided by the 20 committee members.
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From page 4...
... . In alphabetical and numerical order by proposal submission number, the proposals judged by the committee as best meeting the selection criteria of the RFP are: IBN130013P Maria Bykhovskaia, Wayne State University; Protein Machinery Regulating Synaptic Vesicle Fusion [Returning user identified for 206,795 MDUs]
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From page 5...
... MCB170106P Yun Luo, Western University; Investigating HCN1 Channel Gating Mechanism Using Metal Bridges and Enhanced Sampling [Returning user identified for 460,000 MDUs] MCB180080P Ira Kurtz, University of California, Los Angeles; Conformational Dynamics and Protein-Lipid Interactions in Different Transport States of SLC4 Proteins [Returning user identified for 416,000 MDUs]
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From page 6...
... MCB200076P James McCarty, Western Washington University; Molecular Dynamics Study of Segmental Motion and Coupled Dynamics of an Intrinsically Disordered Region and a Folded Domain Within a Plant Villin Protein Fragment [Returning user identified for 300,000 MDUs]
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From page 7...
... MCB220012P Irina Kufareva, University of California, San Diego; The Tale of Two Receptors: Activation Dynamics of a Canonical GPCR and an Atypical 7TM Receptor in Response to a Shared Chemokine Ligand [New user identified for 460,000 MDUs] MCB220013P Paul Spiegel, Western Washington University; Analysis of the Structural Dynamics of Coagulation Factor VIII [New user identified for 300,000 MDUs]
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From page 8...
... Elizabeth Eide, National Academies of Sciences, Engineering, and Medicine Dr. Kavita Berger, National Academies of Sciences, Engineering, and Medicine 8
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Key Terms

  • molecular dynamics
  • simulation time
  • conformational dynamics
  • time allocations
  • selection criteria

  • molecular dynamic
  • molecular mechanism
  • membrane protein
  • western washington
  • biomolecular simulation

  • dynamics simulation
  • western university
  • using molecular
  • exploring molecular
  • molecular mechanisms

  • molecular analysis
  • protein core
  • protein mlta
  • protein machinery
  • family protein

  • interacting protein
  • villin protein
  • western reserve
  • structural dynamics
  • protein complex

  • arizona state
  • required simulation
  • activation dynamics
  • ion channel
  • available simulation


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