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 contour-buildup algorithm was parallelized for both CPU [LBPH10] and GPU [KGE11]. The CPU variant runs in
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.