Workflow research object for a molecular dynamics simulation

Version 1.4
Carvalho, Lucas Augusto Montalvão Costa, 2019, "Workflow research object for a molecular dynamics simulation", https://doi.org/10.25824/redu/KX3EYF, Repositório de Dados de Pesquisa da Unicamp, V1
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Description
This is a workflow research object (WRO) created using the Taverna system robundle API. This WRO encapsulates all artifacts needed to reproduce the molecular dynamics experiment published in Silveira, R.L. and Skaf, M. S. Molecular Dynamics Simulations of Family 7 Cellobiohydrolase Mutants Aimed at Reducing Product Inhibition. J. Phys. Chem. B 119, 9295-9303 (2015). DOI: https://doi.org/10.1021/jp509911m, The WRO contains the input data for that experiment, and the encapsulated workflow runs in the Taverna workflow system. The structure and contents of this WRO are documented in https://lucasaugustomcc.github.io/s2rwro/ and further explained in Carvalho’s PhD thesis (Reproducibility and reuse of experiments in eScience) in https://hdl.handle.net/20.500.12733/1635322 (2016-07-10)
Subject Chemistry; Computer and Information Science
Keyword Scientific workflows, Reproducibility in eScience, Molecular dynamics, Chemistry
Related Publication CARVALHO, Lucas Augusto Montalvão Costa. Reproducibility and reuse of experiments in eScience: workflows, ontologies and scripts = Reprodutibilidade e reuso de experimentos em eScience: workflows, ontologias e scripts. 2018. 1 recurso online (111 p.) Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Computação, Campinas, SP.
Notes There are several other publications associated with this WRO
License/Data Use Agreement

CC BY-NC 4.0

1 File
Carvalho-WRO-setup.robundle
Unknown - 10.2 MB
Published Nov 26, 2019
81 Downloads
MD5: 84cb49331d455ac757736ebd6e87e743
Package created with robundle API of the Taverna WFMS.
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