About the Authors

M. L. Dodson

mldodson@comcast.net

Affiliation Active Site Dynamics LLC, Houston, Texas, United States of America

Ross C. Walker

Affiliation San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California, United States of America

R. Stephen Lloyd

Affiliation Center for Research on Occupational and Environmental Toxicology, Oregon Health and Science University, Portland, Oregon, United States of America

Competing Interests

The authors have read the journal's policy and have the following conflicts: Active Site Dynamics employs and furnishes salary and office facilities for M. L. Dodson. Active Site Dynamics has no further interests in consultancy, patents, or products (either in development or being marketed) deriving from this research or its publication. This does not alter the authors' adherence to all the PLoS ONE policies on sharing data and materials.

Author Contributions

Conceived and designed the experiments: MLD RCW. Performed the experiments: MLD. Analyzed the data: MLD. Contributed reagents/materials/analysis tools: MLD RCW RSL. Wrote the paper: MLD. Key discussions of the conceptual basis of the study: MLD RSL. Wrote the QMMM software module for the AMBER MD code: RCW. Key discussions on methods to carry out the simulations: RCW MLD. Designed and wrote key components of the analysis software: MLD. Participated in the X-ray structure determination of the protein analyzed: RSL MLD.