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Research Spending & Results

Award Detail

Doing Business As Name:Mississippi State University
  • Neeraj Rai
  • (662) 325-7404
Award Date:09/02/2021
Estimated Total Award Amount: $ 580,074
Funds Obligated to Date: $ 580,074
  • FY 2021=$580,074
Start Date:10/01/2021
End Date:09/30/2025
Transaction Type:Grant
Awarding Agency Code:4900
Funding Agency Code:4900
CFDA Number:47.070
Primary Program Source:040100 NSF RESEARCH & RELATED ACTIVIT
Award Title or Description:Collaborative Research: CyberTraining: Implementation: Medium: Establishing Sustainable Ecosystem for Computational Molecular Science Training and Education
Federal Award ID Number:2118204
DUNS ID:075461814
Parent DUNS ID:075461814
Program:CyberTraining - Training-based
Program Officer:
  • Alan Sussman
  • (703) 292-7563

Awardee Location

Street:PO Box 6156
County:Mississippi State
Awardee Cong. District:03

Primary Place of Performance

Organization Name:Mississippi State University
City:Mississippi State
County:Mississippi State
Cong. District:03

Abstract at Time of Award

Computational research in molecular sciences increasingly involves electronic structure theory, advanced sampling algorithms in molecular dynamics/Monte Carlo, and data science and machine learning using increasingly high-end and complex software and hardware resources. The lack of well-curated training materials and hands-on training opportunities significantly inhibits the progress of the next generation of computational molecular science cyberinfrastructure (CI) users. This project will establish an institute focused on serving the advanced cybertraining needs of the communities engaged in computational molecular science and engineering (CMSE). To do so, this project will bring together molecular sciences and engineering experts to address this cybertraining challenge through a core committee, invited instructors, advisory board, and community participants. This project will establish an Institute for Computational Molecular Science Education, which will be designed to create a sustainable ecosystem for training the next generation of research workforce in molecular simulation CI. This project will include educational modules for training in advanced computational tools while bolstering fundamental understanding of underlying theoretical concepts. The project will encompass summer/winter schools for hands-on training on advanced computational techniques and enhancing peer networking for early-stage researchers, web-based content to support training at a larger scale, and curriculum and instructional materials for undergraduate and graduate courses to support course development in CMSE. This project will train the next generation of professionals in chemical engineering, molecular and materials science, chemistry, and biophysics by providing critical tools in computational and data science. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

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