Vis enkel innførsel

dc.contributor.authorParulek, Juliuseng
dc.contributor.authorTurkay, Cagatayeng
dc.contributor.authorReuter, Nathalieeng
dc.contributor.authorViola, Ivaneng
dc.date.accessioned2014-08-20T12:58:22Z
dc.date.available2014-08-20T12:58:22Z
dc.date.issued2013-11-12eng
dc.identifier.issn1471-2105en_US
dc.identifier.urihttps://hdl.handle.net/1956/8305
dc.description.abstractMolecular surfaces provide a useful mean for analyzing interactions between biomolecules; such as identification and characterization of ligand binding sites to a host macromolecule. We present a novel technique, which extracts potential binding sites, represented by cavities, and characterize them by 3D graphs and by amino acids. The binding sites are extracted using an implicit function sampling and graph algorithms. We propose an advanced cavity exploration technique based on the graph parameters and associated amino acids. Additionally, we interactively visualize the graphs in the context of the molecular surface. We apply our method to the analysis of MD simulations of Proteinase 3, where we verify the previously described cavities and suggest a new potential cavity to be studied.en_US
dc.language.isoengeng
dc.publisherBioMed Centralen_US
dc.rightsAttribution CC BYeng
dc.rights.urihttp://creativecommons.org/licenses/by/2.0/eng
dc.titleVisual Cavity Analysis in Molecular Simulationsen_US
dc.typePeer reviewed
dc.typeJournal article
dc.date.updated2013-11-12T12:05:19Z
dc.description.versionPeer Reviewed
dc.description.versionpublishedVersionen_US
dc.rights.holderJulius Parulek et al.; licensee BioMed Central Ltd.en_US
dc.rights.holderCopyright 2013 Parulek et al; licensee BioMed Central Ltd.en_US
dc.source.articlenumberS4
dc.identifier.doihttps://doi.org/10.1186/1471-2105-14-s19-s4
dc.identifier.cristin1052914
dc.source.journalBMC Bioinformatics
dc.source.4014
dc.source.14Suppl 19


Tilhørende fil(er)

Thumbnail
Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel

Attribution CC BY
Med mindre annet er angitt, så er denne innførselen lisensiert som Attribution CC BY