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dc.contributor.author
Cossio Pérez, Rodrigo
dc.contributor.author
Palma, Juliana Isabel
dc.contributor.author
Pierdominici Sottile, Gustavo
dc.date.available
2019-03-29T19:12:50Z
dc.date.issued
2017-04
dc.identifier.citation
Cossio Pérez, Rodrigo; Palma, Juliana Isabel; Pierdominici Sottile, Gustavo; Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins; American Chemical Society; Journal of Chemical Information and Modeling; 57; 4; 4-2017; 826-834
dc.identifier.issn
1549-9596
dc.identifier.uri
http://hdl.handle.net/11336/72866
dc.description.abstract
Principal component analysis is a technique widely used for studying the movements of proteins using data collected from molecular dynamics simulations. In spite of its extensive use, the technique has a serious drawback: equivalent simulations do not afford the same PC-modes. In this article, we show that concatenating equivalent trajectories and calculating the PC-modes from the concatenated one significantly enhances the reproducibility of the results. Moreover, the consistency of the modes can be systematically improved by adding more individual trajectories to the concatenated one.
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
Principal Component Analysis
dc.subject
Molecular Dynamics
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-03-29T12:07:16Z
dc.journal.volume
57
dc.journal.number
4
dc.journal.pagination
826-834
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
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: Palma, Juliana Isabel. 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.journal.title
Journal of Chemical Information and Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jcim.6b00646
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jcim.6b00646
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