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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
Antonia S. J. S. Mey
bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
Juan J. Pérez González
cDepartment of Chemical Engineering, Universitat Politecnica de Catalunya, ETSEIB. Av. Diagonal, 647, 08028 Barcelona, Spain
Stefano Bosisio
bEaStCHEM School of Chemistry, Joseph Black Building, The King’s Buildings, Edinburgh, EH9 3FJ, UK
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
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.
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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