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

View ORCID ProfileJosé M. Granadino-Roldán, Antonia S. J. S. Mey, Juan J. Pérez González, Stefano Bosisio, Jaime Rubio-Martinez, Julien Michel
doi: https://doi.org/10.1101/333120
José M. Granadino-Roldán
aDepartamento de Química Física, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus “Las Lagunillas” s/n, 23071, Jaén, Spain
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  • ORCID record for José M. Granadino-Roldán
Antonia S. J. S. Mey
bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
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Juan J. Pérez González
cDepartment of Chemical Engineering, Universitat Politecnica de Catalunya, ETSEIB. Av. Diagonal, 647, 08028 Barcelona, Spain
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Stefano Bosisio
bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
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Jaime Rubio-Martinez
dDepartament de Química Física, Universitat de Barcelona (UB) and the Institut de Recerca en Quimica Teorica i Computacional (IQTCUB), Martí i Franqués 1, 08028 Barcelona, Spain
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Julien Michel
bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
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Article Information

doi 
https://doi.org/10.1101/333120
History 
  • February 14, 2019.

Article Versions

  • Version 1 (May 29, 2018 - 06:50).
  • Version 2 (October 16, 2018 - 08:51).
  • Version 3 (November 22, 2018 - 07:51).
  • You are viewing Version 4, the most recent version of this article.
Copyright 
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. All rights reserved. No reuse allowed without permission.

Author Information

  1. José M. Granadino-Roldána,*,
  2. Antonia S. J. S. Meyb,
  3. Juan J. Pérez Gonzálezc,
  4. Stefano Bosisiob,
  5. Jaime Rubio-Martinezd and
  6. Julien Michelb,*
  1. aDepartamento de Química Física, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus “Las Lagunillas” s/n, 23071, Jaén, Spain
  2. bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
  3. cDepartment of Chemical Engineering, Universitat Politecnica de Catalunya, ETSEIB. Av. Diagonal, 647, 08028 Barcelona, Spain
  4. dDepartament de Química Física, Universitat de Barcelona (UB) and the Institut de Recerca en Quimica Teorica i Computacional (IQTCUB), Martí i Franqués 1, 08028 Barcelona, Spain
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Posted February 14, 2019.
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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
José M. Granadino-Roldán, Antonia S. J. S. Mey, Juan J. Pérez González, Stefano Bosisio, Jaime Rubio-Martinez, Julien Michel
bioRxiv 333120; doi: https://doi.org/10.1101/333120
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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
José M. Granadino-Roldán, Antonia S. J. S. Mey, Juan J. Pérez González, Stefano Bosisio, Jaime Rubio-Martinez, Julien Michel
bioRxiv 333120; doi: https://doi.org/10.1101/333120

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