Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Ninth Round (2018) / Chapter Skim
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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round
Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round
Pages 1-23
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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round Board on Life Sciences Board on Chemical Sciences and Technology Division on Earth and Life Studies A Consensus Study Report of
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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 ninth 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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The committee was asked to identify proposals that best met the selection criteria defined above. Anton 2 time allocations of 460,000 MDUs was the maximum amount of time available to a proposal.
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. In numerical order by proposal submission number, the proposals judged by the committee as best meeting the selection criteria of the RFP are: PSCA18002P Cristiano Dias, New Jersey Institute of Technology; Role of Magnesium on the Allosteric Effect of the Circadian Clock Protein KaiC [New user identified for 156,796 MDUs]
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* PSCA18019P Wenwei Zheng, Arizona State University; Investigating the Molecular Interactions Controlling the Liquid Droplet Formation by Intrinsically Disordered Proteins [Returning user identified for 230,000 MDUs]
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PSCA18041P David Cowburn, Albert Einstein College of Medicine; FG Repeats Domain Interactions of the Nuclear Pore by Simulation and Experiment [Returning user identified for 230,000 MDUs]
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* PSCA18062P Wenjun Zheng, State University of New York at Buffalo; Molecular Dynamics Simulation of the Activation Mechanism of NMDA Receptors [Returning user identified for 230,000 MDUs]
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The time allocations for the 57 proposals identified by the committee as best meeting the selection criteria for time allocations total approximately 15,800,000 MDUs. Approximately 23.3% of the MDUs were allocated to proposals whose PI have not received time on Anton.
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The committee members were universally enthusiastic about the potential advances in the field facilitated by Anton 2 and are looking forward to seeing the important new results from the Anton users. Sincerely, Angel Garcia Chair, Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Ninth Round cc: Dr.
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C Proposal Evaluation Criteria D
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Impact that successful completion of the proposed research would have on the knowledge, methods, and current barriers in the field 3. Project is scientifically and technologically feasible with clear, well-developed, and appropriate goals, objectives, and approach to the proposed studies Justification for requested time allocation.
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GUMBART, Georgia Institute of Technology WONMUK HWANG, Texas A&M University MARGARET JOHNSON, Johns Hopkins University FATEMEH KHALILI-ARAGHI, University of Illinois at Chicago ERIC MAY, University of Connecticut CLARE MCCABE, Vanderbilt University YINGLONG MIAO, University of Kansas CAROL B POST, Purdue University SADASIVAN SHANKAR, Harvard University ERIKA TAYLOR, Wesleyan University CHUNG WONG, University of Missouri–St.
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Dr. Garcia's research group focuses on the use of theoretical and computational methods to study aspects related to biomolecular dynamics and statistical mechanics.
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Dr. Ferguson is the recipient of a 2017 UIUC College of Engineering Dean's Award for Excellence in Research, 2016 American Institute of Chemical Engineers Computational Molecular Science & Engineering Forum Young Investigator Award for Modeling & Simulation, 2015 American Chemical Society (ACS)
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After 2 years as a postdoctoral fellow at Argonne National Laboratory working with Benoit Roux, he started his lab at Georgia Tech in early 2013. His lab carries out molecular dynamics simulations aimed primarily at understanding the composition, construction, and function of the Gram-negative bacterial cell envelope.
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Since 1990, she has directed a research program aimed toward understanding protein structure and the molecular mechanisms that regulate molecular interactions and enzymatic activity. Her research program utilizes primarily computer simulation methods and NMR spectroscopy to study the structure and function of proteins and protein complexes associated with signaling, with current efforts being focused on Src and Syk tyrosine kinase.
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She received the National Science Foundation CAREER award, American Chemical Society OpenEye Young Investigator Award, and was named a North Carolina State University Faculty Scholar. Research interests in Professor Yingling's group are focused on the development of soft materials informatics tools, advanced computational models, and algorithms for multi-scale molecular modeling of soft and biological materials, and aim to provide a fundamental understanding of the structure–property relations of a variety of soft materials systems that are formed through the process of self-assembly.
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WALT, Harvard Medical School Staff FRANCES SHARPLES, Director LIDA ANESTIDOU, Senior Program Officer KATHERINE BOWMAN, Senior Program Officer ANDREA HODGSON, Program Officer JO HUSBANDS, Senior Scholar KEEGAN SAWYER, Senior Program Officer AUDREY THEVENON, Program Officer 18
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MARILEE SHELTON-DAVENPORT, Senior Program Officer CAMLY TRAN, Senior Program Officer ANNA SBEREGAEVA, Associate Program Officer JESSICA WOLFMAN, Senior Program Assistant JARRETT NGUYEN, Senior Program Assistant SUZANNE THILENIUS, Administrative Coordinator NICHOLAS ROGERS, Financial Associate 19
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Dzau is president. The three Academies work together as the National Academies of Sciences, Engineering, and Medicine to provide independent, objective analysis and advice to the nation and conduct other activities to solve complex problems and inform public policy decisions.
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Consensus Study Reports published by the National Academies of Sciences, Engineering, and Medicine document the evidence-based consensus on the study's statement of task by an authoring committee of experts. Reports typically include findings, conclusions, and recommendations based on information gathered by the committee and the committee's deliberations.
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APPENDIX F ACKNOWLEDGMENT OF REPORT REVIEWER This Consensus Study Report was reviewed in draft form by an individual chosen for his diverse perspective and technical expertise. The purpose of this independent review is to provide candid and critical comments that will assist the National Academies of Sciences, Engineering, and Medicine in making each published report as sound as possible and to ensure that it meets the institutional standards for quality, objectivity, evidence, and responsiveness to the study charge.
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Gumbart, Yinglong Miao 18042P Andrew Ferguson 18045P Sadasivan Shankar 18046P Margaret Johnson 18051P Andrew Ferguson, James C Gumbart, Fatemeh Khalili-Araghi 18056P James Briggs 18059P Eric May 18064P Andrew Ferguson 18065P Yinglong Miao 18069P Andrew Ferguson, James C
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