were selected to provide additional expertise in the areas of protein-lipid interactions and channel functions and who provided the committee with an initial assessment of a subset of the proposal submissions.

The goal of the second RFP for Biomolecular Simulation Time on Anton has been to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. These special capabilities allow multi-microsecond to millisecond simulation timescales, which previously had been unobtainable. 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 Anton RFP described the three criteria against which the committee was asked to evaluate proposals:

  • Scientific Merit, including the potential to advance understanding on an important problem or question in the field; potential for breakthrough science resulting in new discoveries and understanding; the impact that successful completion of the proposed research would have on knowledge, methods, and current barriers in the field; and a scientifically and technologically feasible project with clear, well-developed, and appropriate goals, objectives, and approach to proposed studies.
  • 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.

Proposals from investigators who had previously received an allocation of time on Anton were required to include brief progress reports. Following guidance provided by DESRES and PSC, the committee did not use these progress reports as primary criteria but drew on them only to supplement its consideration of proposals. As explained in the RFP, staff at PSC conducted an initial assessment of all proposal submissions for completeness to determine whether they were technically feasible for simulation on Anton. A member of the PSC staff was also present as an observer throughout the review committee’s discussions to address technical specification that arose.

In the second round of time allocations for Anton, DESRES and PSC will make time available at two levels. In the first level, approximately 15 proposals will receive an allocation of 100,000 node-hours each. The second level will include approximately 30 proposals to receive an allocation of 50,000 node-hours each. The committee was asked to identify proposals that best met the selection criteria defined above for allocations at each of the two levels. The committee was further asked to try to allocate approximately 50% of the time to investigators who did not receive an allocation in the first round. 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

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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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