About the Authors

Anthony T. S. Lo

Affiliation School of Chemistry, University of Sydney, Sydney, New South Wales, Australia

Noeris K. Salam

Affiliation Schrödinger, Inc., New York, New York, United States of America

David E. Hibbs

Affiliation Faculty of Pharmacy, University of Sydney, Sydney, New South Wales, Australia

Peter J. Rutledge

Affiliation School of Chemistry, University of Sydney, Sydney, New South Wales, Australia

Matthew H. Todd

matthew.todd@sydney.edu.au

Affiliation School of Chemistry, University of Sydney, Sydney, New South Wales, Australia

Competing Interests

One of the authors (NKS) is an employee of Schrödinger, Inc, who developed software used in the analysis of data. This affiliation does not alter the authors' adherence to all the PLoS ONE policies on sharing data and materials. The authors have declared that no other competing interests exist.

Author Contributions

Conceived and designed the experiments: AL PJR MHT. Performed the experiments: AL NS. Analyzed the data: AL DH PJR MHT. Contributed reagents/materials/analysis tools: NKS. Wrote the paper: ATSL PJR MHT.