Interactive Analysis of Connolly Surfaces for Various Probes

The Connolly surface defines the boundary between a molecular structure and its environment. Its shape depends on the radius of the probe used to inspect the structure. The exploration of surface features is of great interest among chemists because it helps them to better understand and describe pro...

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Vydané v:Computer graphics forum Ročník 36; číslo 6; s. 160 - 172
Hlavní autori: Manak, M., Jirkovsky, L., Kolingerova, I.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Oxford Blackwell Publishing Ltd 01.09.2017
Predmet:
additively weighted Voronoi diagram
Chemists
Connolly surface
Feature extraction
Geometric algorithms; I.3.7 [Computer Graphics]: Three–Dimensional Graphics and Realism—Visible line/surface algorithms; J.3 [Computer Applications]: Life and Medical Sciences—Biology and Genetics
Holes
I.3.5 [Computer Graphics]: Computational Geometry and Object Modelling—Boundary representations
Molecular structure
visualization
Voronoi graphs
ISSN:0167-7055, 1467-8659
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Shrnutí:The Connolly surface defines the boundary between a molecular structure and its environment. Its shape depends on the radius of the probe used to inspect the structure. The exploration of surface features is of great interest among chemists because it helps them to better understand and describe processes in the molecular structure. To help chemists better explore these features, we have combined two things together: a fast extraction of Connolly surfaces from a Voronoi diagram of atoms and a fast visualization based on GPU ray casting. Not only the surface but also the volume description is provided by the diagram. This enables to distinguish surface cavities one from another and compute their properties, e.g. the approximate volume, the maximal filling sphere or the maximal probe that can escape from the cavity to the outer environment. Cavities can be filtered out by applying restrictions to these properties. Views behind the surface and surface clipping improve the perception of the complex internal structure. The surface is quickly recomputed for any probe radius, so interactive changes of the probe radius show the development of cavities, especially how and where they merge together or with the outer environment. The Connolly surface defines the boundary between a molecular structure and its environment. Its shape depends on the radius of the probe used to inspect the structure. The exploration of surface features is of great interest among chemists because it helps them to better understand and describe processes in the molecular structure. To help chemists better explore these features, we have combined two things together: a fast extraction of Connolly surfaces from a Voronoi diagram of atoms and a fast visualization based on GPU ray casting. Not only the surface but also the volume description is provided by the diagram.
Bibliografia:ObjectType-Article-1
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content type line 14
ISSN:0167-7055
1467-8659
DOI:10.1111/cgf.12870