About the Authors

Julie L. Chaney

Current address: Siemens Healthineers, Elkhart, Indiana, United States of America

Affiliation Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America

Aaron Steele

Affiliation Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America

Rory Carmichael

Current address: Quantcast, San Francisco, California, United States of America

Affiliation Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America

Anabel Rodriguez

Affiliation Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America

Alicia T. Specht

Affiliation Department of Applied and Computational Mathematics & Statistics, University of Notre Dame, Notre Dame, Indiana, United States of America

Kim Ngo

Affiliations Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America, Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America

Jun Li

Affiliation Department of Applied and Computational Mathematics & Statistics, University of Notre Dame, Notre Dame, Indiana, United States of America

Scott Emrich

pclark1@nd.edu (PLC); semrich@nd.edu (SE)

Affiliation Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America

Patricia L. Clark

pclark1@nd.edu (PLC); semrich@nd.edu (SE)

Affiliations Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America, Department of Chemical & Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceptualization: PLC SE JLC AS RC. Data curation: SE AS JLC JL. Formal analysis: JLC AS AR JL ATS. Funding acquisition: PLC SE JL. Investigation: JLC AS RC AR ATS KN JL. Methodology: PLC SE JLC AS RC JL. Project administration: PLC SE. Software: SE JLC AS RC. Supervision: PLC SE JL. Validation: JLC AS. Visualization: JLC KN. Writing – original draft: PLC JLC. Writing – review & editing: PLC JLC AR SE AS RC.