About the Authors

Hongyu Zhou

Roles Conceptualization, Data curation, Formal analysis, Methodology, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Center for Scientific Computation, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas, United States of America

Zheng Dong

Roles Conceptualization

Affiliation Department of Chemistry, Center for Scientific Computation, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas, United States of America

Gennady Verkhivker

Roles Formal analysis, Writing – original draft, Writing – review & editing

Affiliations Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, California, United States of America, Chapman University School of Pharmacy, Irvine, California, United States of America

Brian D. Zoltowski

Roles Formal analysis, Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Center for Scientific Computation, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas, United States of America

Peng Tao

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

ptao@smu.edu

Affiliation Department of Chemistry, Center for Scientific Computation, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas, United States of America

Competing Interests

The authors have declared that no competing interests exist.