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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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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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