GPU-Accelerated Generation of the Molecular Surface

dc.contributor.authorAlhazzazi, Mousaen_US
dc.contributor.authorHayward, Stevenen_US
dc.contributor.authorLaycock, Stephen D.en_US
dc.contributor.editorRitschel, Tobias and Eilertsen, Gabrielen_US
dc.date.accessioned2020-05-24T13:40:48Z
dc.date.available2020-05-24T13:40:48Z
dc.date.issued2020
dc.description.abstractA variety of visualisation methods have been developed for displaying molecular structures. The solvent-excluded surface (SES) or molecular surface is one of the most popular and useful depictions as it helps to identify binding-site cavities. The molecular surface is particularly useful therefore for interactive molecular docking tools. Docking tools that incorporate molecular flexibility bring new challenges as the molecular surface must be recomputed in real time as the molecule changes shape in interaction with a ligand. Here we compute the SES by using a GPU-accelerated Marching Cubes algorithm which promises to lead to real-time surface generation for small- to medium-sized biomolecules undergoing conformational change.en_US
dc.description.sectionheadersPosters
dc.description.seriesinformationEurographics 2020 - Posters
dc.identifier.doi10.2312/egp.20201038
dc.identifier.isbn978-3-03868-104-5
dc.identifier.issn1017-4656
dc.identifier.pages9-10
dc.identifier.urihttps://doi.org/10.2312/egp.20201038
dc.identifier.urihttps://diglib.eg.org:443/handle/10.2312/egp20201038
dc.publisherThe Eurographics Associationen_US
dc.rightsAttribution 4.0 International License
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/]
dc.subjectHuman
dc.subjectcentered computing
dc.subjectVisualisation application domains
dc.subjectComputing methodologies
dc.subjectScientific Visualisation
dc.titleGPU-Accelerated Generation of the Molecular Surfaceen_US
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