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. |
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| 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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| ISSN: | 1932-6203 |
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| DOI: | 10.1371/journal.pone.0213217 |
