Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

• Rajat Kumar Pal,

  Roles Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Writing – original draft, Writing – review & editing

  Affiliations Department of Chemistry, Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY 11210, United States of America, PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America

  http://orcid.org/0000-0001-9860-466X

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• Satishkumar Gadhiya,

  Roles Investigation, Validation, Writing – original draft

  Affiliations PhD Program in Chemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, Department of Chemistry, Hunter College, 695 Park Avenue, NY 10065, United States of America

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• Steven Ramsey,

  Roles Data curation, Investigation, Methodology, Writing – original draft, Writing – review & editing

  Affiliations PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, Department of Chemistry, Lehman College, 250 Bedford Park Blvd. West, Bronx, NY 10468, United States of America

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• Pierpaolo Cordone,

  Roles Methodology

  Affiliations PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, Department of Chemistry, Hunter College, 695 Park Avenue, NY 10065, United States of America

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• Lauren Wickstrom,

  Roles Data curation, Investigation, Supervision, Writing – review & editing

  Affiliation Department of Science, Borough of Manhattan Community College, 199 Chambers Street, New York, NY 10007, United States of America

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• Wayne W. Harding,

  Roles Methodology, Supervision, Writing – review & editing

  Affiliations PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, PhD Program in Chemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, Department of Chemistry, Hunter College, 695 Park Avenue, NY 10065, United States of America

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• Tom Kurtzman,

  Roles Conceptualization, Methodology, Software, Writing – review & editing

  Affiliations PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, PhD Program in Chemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, Department of Chemistry, Lehman College, 250 Bedford Park Blvd. West, Bronx, NY 10468, United States of America

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• Emilio Gallicchio

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing

  * E-mail: egallicchio@brooklyn.cuny.edu

  Affiliations Department of Chemistry, Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY 11210, United States of America, PhD Program in Biochemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America, PhD Program in Chemistry, The Graduate Center of the City University of New York, New York, NY 10016, United States of America

  http://orcid.org/0000-0002-2606-4913

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