A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site

• Crystal Nguyen,

  Roles Formal analysis, Investigation, Software, Writing – original draft

  Affiliation Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California, United States of America

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• Takeshi Yamazaki,

  Roles Formal analysis, Software

  Current address: 1QB Information Technologies (1QBit), Vancouver, British Columbia, Canada

  Affiliation Vancouver Prostate Centre, Vancouver, British Columbia, Canada

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• Andriy Kovalenko,

  Roles Methodology

  Affiliations National Institute for Nanotechnology, National Research Council of Canada, Edmonton, Alberta, Canada, Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, Canada

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• David A. Case,

  Roles Funding acquisition, Methodology

  Affiliation Department of Chemistry, Lehman College, The City University of New York, Bronx, New York, United States of America

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• Michael K. Gilson ,

  Roles Conceptualization, Funding acquisition, Methodology, Writing – original draft, Writing – review & editing

  * E-mail: tluchko@csun.edu (TL); simpleliquid@gmail.com (TK); mgilson@ucsd.edu (MKG)

  Affiliation Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California, United States of America

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• Tom Kurtzman ,

  Roles Conceptualization, Funding acquisition, Methodology, Writing – original draft, Writing – review & editing

  * E-mail: tluchko@csun.edu (TL); simpleliquid@gmail.com (TK); mgilson@ucsd.edu (MKG)

  Affiliation Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey, United States of America

  http://orcid.org/0000-0003-0900-772X

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• Tyler Luchko

  Roles Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Software, Visualization, Writing – original draft

  * E-mail: tluchko@csun.edu (TL); simpleliquid@gmail.com (TK); mgilson@ucsd.edu (MKG)

  Affiliation Department of Physics and Astronomy, California State University, Northridge, California, United States of America

  http://orcid.org/0000-0001-6737-6019

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