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

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Title: Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.
Authors: Granadino-Roldán JM; Departamento de Química Física, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus 'Las Lagunillas' s/n, Jaén, Spain., Mey ASJS; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom., Pérez González JJ; Department of Chemical Engineering, Universitat Politecnica de Catalunya, Barcelona, Spain., Bosisio S; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom., Rubio-Martinez J; 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., Michel J; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom.
Source: PloS one [PLoS One] 2019 Mar 12; Vol. 14 (3), pp. e0213217. Date of Electronic Publication: 2019 Mar 12 (Print Publication: 2019).
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.
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  Data: <searchLink fieldCode="AU" term="%22Granadino-Roldán+JM%22">Granadino-Roldán JM</searchLink>; Departamento de Química Física, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus 'Las Lagunillas' s/n, Jaén, Spain.<br /><searchLink fieldCode="AU" term="%22Mey+ASJS%22">Mey ASJS</searchLink>; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Pérez+González+JJ%22">Pérez González JJ</searchLink>; Department of Chemical Engineering, Universitat Politecnica de Catalunya, Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Bosisio+S%22">Bosisio S</searchLink>; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Rubio-Martinez+J%22">Rubio-Martinez J</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Michel+J%22">Michel J</searchLink>; EaStCHEM School of Chemistry, Joseph Black Building, Edinburgh, United Kingdom.
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  Data: <searchLink fieldCode="JN" term="%22101285081%22">PloS one</searchLink> [PLoS One] 2019 Mar 12; Vol. 14 (3), pp. e0213217. <i>Date of Electronic Publication: </i>2019 Mar 12 (<i>Print Publication: </i>2019).
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