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Workflow research object for a molecular dynamics simulation

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dc.contributor.author Carvalho, Lucas Augusto Montalvão Costa
dc.coverage.temporal 2016-01-01
dc.date 2019-11-26
dc.date.accessioned 2019-11-14
dc.identifier.uri https://doi.org/10.25824/redu/KX3EYF
dc.identifier.uri https://redu.sbu.unicamp.br:8181/dataset.xhtml?persistentId=doi:10.25824/redu/KX3EYF
dc.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 http://repositorio.unicamp.br/jspui/handle/REPOSIP/333317
dc.description.sponsorship Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.description.sponsorship Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.description.sponsorship Fundação de Amparo à Pesquisa do Estado de São Paulo
dc.description.sponsorship Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.format application/octet-stream
dc.language English
dc.publisher Medeiros,Claudia Maria Bauzer
dc.subject Chemistry
dc.subject Computer and Information Science
dc.title Workflow research object for a molecular dynamics simulation
dc.type Bundle of workflow + data package for scientific reproducibility
dc.description.sponsorshipId FAPESP: 2017/03570-3
dc.description.sponsorshipId FAPESP: 2014/23861-4
dc.description.sponsorshipId FAPESP: 2013/08293-7
dc.description.sponsorshipId CNPq: 305110/2016-0


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