Calculate properties of molecules using computers Goal: predict how molecules react • Where are the electrons in a molecule? • How much energy is needed to break bonds? • How do molecules move? • How do molecules interact with light? CyberTraining: Implementation: Medium: ChemCompute: Computational Chemistry for Undergraduate Education and Research NSF Award #2417553 Kristina Closser, Mark Perri Department of Chemistry and Biochemistry, California State University Fresno; Department of Chemistry, Sonoma State University NSF Cybertraining Award #2417553 NSF ACCESS Allocation TG-CDA170003 SSU RSCAP (2011 Equipment and 2018 Summer) SSU SST Faculty Development Funds Educational Experience Enhancement Award Science & Technology Innovation and Strategic Priorities Science Gateway Community Institute Koret Foundation Abstract Acknowledgements References ChemCompute (chemcompute.org) offers free cloud-based computational resources to undergraduate chemistry students allowing computational experiments in quantum mechanics and molecular dynamics, and offers Jupyter Notebook-based data analysis. Since 2014 over 650,000 computational chemistry jobs have been performed using NSF-provided supercomputer resources through ChemCompute. This work improves website accessibility, expands capabilities for research, develops new curriculum, and creates a faculty community. Course-based undergraduate research experiences are developed where undergraduate students conduct novel research on computational chemistry projects or projects combining experiment and theory. Data is collected assessing student engagement and confidence in using computers to solve chemical problems. Faculty workshops will contribute to the development of new teaching materials and the creation of a user community. Dissemination of website capabilities through workshops and partner organizations, focusing on minority serving institutions, exposes more students to computational chemistry research. Through this project, students develop computational skills valued in graduate studies and in the workforce. Supercomputer Resources Train Faculty to use ChemCompute Web Interface to Free Software Provides Accessibility to Undergraduates • Free • Run from any computer • No installation required • Quantum chemistry (GAMESS and Psi4) • Molecular Mechanics (Tinker, NAMD, OpenMM) • Jupyter simulations and notebooks Barriers to Computational Chemistry 1. High price of computational chemistry packages 2. Hardware to run computations 3. Expertise to setup and maintain hardware and software Spartan ($1,200 ea) GAMESS (Free) 2024 - 2025 Allocation Expanse (San Diego) 165,000 CPU-hours Bridges2 (Pittsburgh) 165,000 CPU-hours Jetstream2 (Indiana) 550,000 CPU-hours ACCESS = Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support NSF funded collection of super computers located around the country Improve Accessibility and Site Capabilities 1. Schmidt, M. W. et. al General atomic and molecular electronic structure system. J. Comput. Chem. 1993. 2. Ponder, J.; Richards, F., TINKER molecular modeling package. J. Comput. Chem 1987. 3. Perri, M. J.; Weber, S. H., Web-Based Job Submission Interface for the GAMESS Computational Chemistry Program. J. Chem. Educ. 2014. 4. Towns, J. et al. XSEDE: accelerating scientific discovery. Computing in Science & Engineering 2014. 5. Perri, M. J.; Akinmurele, M.; Haynie, M., Chem Compute Science Gateway: An Online Computational Chemistry Tool. Using Computational Methods to Teach Chemical Principles. ACS Symposium Series 2019. ChemCompute Usage Create Resources for Education and Research 39,500 users in 2023-2024 • Ensure compliance with WCAG AA guidelines • Expand research capabilities (file organization, job customization) Develop course-based undergraduate research (CURE) materials • Train students to in computational chemistry • Stand-alone computational course and blended experimental/computational course • Distribute materials through site to o