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dc.contributor.author
Cossio Pérez, Rodrigo

dc.contributor.author
Pierdominici Sottile, Gustavo

dc.contributor.author
Sobrado, Pablo
dc.contributor.author
Palma, Juliana Isabel

dc.date.available
2020-11-11T12:59:48Z
dc.date.issued
2019-02
dc.identifier.citation
Cossio Pérez, Rodrigo; Pierdominici Sottile, Gustavo; Sobrado, Pablo; Palma, Juliana Isabel; Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase; American Chemical Society; Journal of Chemical Information and Modeling; 59; 2; 2-2019; 809-817
dc.identifier.issn
1549-9596
dc.identifier.uri
http://hdl.handle.net/11336/118122
dc.description.abstract
The enzyme UDP-galactopyranose mutase (UGM) represents a promising drug target for the treatment of infections with Trypanosoma cruzi. We have computed the Potential of Mean Force for the release of UDP-galactopyranose from UGM, using Umbrella Sampling simulations. The simulations revealed the conformational changes that both substrate and enzyme undergo during the process. It was determined that the galactopyranose portion of the substrate is highly mobile and that the opening/closing of the active site occurs in stages. Previously uncharacterized interactions with highly conserved residues were also identified. These findings provide new pieces of information that contribute to the rational design of drugs against T. cruzi.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society

dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Trypanosoma cruzi
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UDP-galactopyranose mutase
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Molecular dynamics
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UGM
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Biofísica

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Ciencias Biológicas

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CIENCIAS NATURALES Y EXACTAS

dc.title
Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-11T12:38:32Z
dc.journal.volume
59
dc.journal.number
2
dc.journal.pagination
809-817
dc.journal.pais
Estados Unidos

dc.description.fil
Fil: Cossio Pérez, Rodrigo. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Pierdominici Sottile, Gustavo. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Sobrado, Pablo. No especifíca;
dc.description.fil
Fil: Palma, Juliana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.journal.title
Journal of Chemical Information and Modeling

dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jcim.8b00675
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jcim.8b00675
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