Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

• José M. Granadino-Roldán ,

  Roles Investigation, Writing – original draft

  * E-mail: jmroldan@ujaen.es(JMG); julien.michel@ed.ac.uk(JM)

  Affiliation Departamento de Química Física, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus “Las Lagunillas” s/n, Jaén, Spain

  http://orcid.org/0000-0002-9527-1158

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• Antonia S. J. S. Mey,

  Roles Investigation, Software, Validation

  Affiliation EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom

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• Juan J. Pérez González,

  Roles Conceptualization, Investigation

  Affiliation Department of Chemical Engineering, Universitat Politecnica de Catalunya, Barcelona, Spain

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• Stefano Bosisio,

  Roles Investigation, Software

  Affiliation EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom

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• Jaime Rubio-Martinez,

  Roles Investigation, Supervision

  Affiliation Departament de Química Física, Universitat de Barcelona (UB) and the Institut de Recerca en Quimica Teorica i Computacional (IQTCUB), Martí i Franqués 1, Barcelona, Spain

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• Julien Michel

  Roles Conceptualization, Methodology, Supervision

  * E-mail: jmroldan@ujaen.es(JMG); julien.michel@ed.ac.uk(JM)

  Affiliation EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom

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