Interactive Analysis of Connolly Surfaces for Various Probes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F17%3A43932263" target="_blank" >RIV/49777513:23520/17:43932263 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1111/cgf.12870" target="_blank" >http://dx.doi.org/10.1111/cgf.12870</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1111/cgf.12870" target="_blank" >10.1111/cgf.12870</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interactive Analysis of Connolly Surfaces for Various Probes

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Interactive Analysis of Connolly Surfaces for Various Probes

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/LO1506" target="_blank" >LO1506: Podpora udržitelnosti centra NTIS - Nové technologie pro informační společnost</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computer Graphics Forum

ISSN

0167-7055

e-ISSN

—

Svazek periodika

36

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

160-172

Kód UT WoS článku

000408634200010

EID výsledku v databázi Scopus

2-s2.0-84970967232