About the Authors

Shantanu Thorat

Roles Data curation, Formal analysis, Software, Visualization

Affiliation Department of Computer Science and Engineering, Texas A&M University, College Station, Texas, United States of America

Jay R. Walton

Roles Formal analysis, Supervision, Writing – review & editing

jwalton@tamu.edu (JRW); Lindahl@chem.tamu.edu (PAL)

Affiliation Department of Mathematics, Texas A&M University, College Station Texas, Texas, United States of America

Paul A. Lindahl

Roles Funding acquisition, Investigation, Methodology, Project administration, Resources, Visualization, Writing – original draft

jwalton@tamu.edu (JRW); Lindahl@chem.tamu.edu (PAL)

Affiliations Department of Chemistry, Texas A&M University, College Station Texas, Texas, United States of America, Department of Biochemistry and Biophysics, Texas A&M University, College Station Texas, Texas, United States of America

Competing Interests

The authors have declared that no competing interests exist.