MoleCollar and Tunnel Heat Map Visualizations for Conveying Spatio-Temporo-Chemical Properties Across and Along Protein Voids

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F15%3A00083057" target="_blank" >RIV/00216224:14330/15:00083057 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1111/cgf.12612" target="_blank" >http://dx.doi.org/10.1111/cgf.12612</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1111/cgf.12612" target="_blank" >10.1111/cgf.12612</a>

Result language

angličtina

Original language name

MoleCollar and Tunnel Heat Map Visualizations for Conveying Spatio-Temporo-Chemical Properties Across and Along Protein Voids

Original language description

Studying the characteristics of proteins and their inner void space, including their geometry, physico-chemical properties and dynamics are instrumental for evaluating the reactivity of the protein with other small molecules. The analysis of long simulations of molecular dynamics produces a large number of voids which have to be further explored and evaluated. In this paper we propose three new methods: two of them convey important properties along the long axis of a selected void during molecular dynamics and one provides a comprehensive picture across the void. The first two proposed methods use a specific heat map to present two types of information: an overview of all detected tunnels in the dynamics and their bottleneck width and stability over time, and an overview of a specific tunnel in the dynamics showing the bottleneck position and changes of the tunnel length over time. These methods help to select a small subset of tunnels, which are explored individually and in detail.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

IN - Informatics

OECD FORD branch

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Project

<a href="/en/project/7AMB15AT018" target="_blank" >7AMB15AT018: Visualization and importance-driven guidance through the dynamics of large molecular complexes</a><br>

Continuities

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

Publication year

2015

Confidentiality

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

Name of the periodical

Computer Graphics Forum

ISSN

0167-7055

e-ISSN

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Volume of the periodical

34

Issue of the periodical within the volume

3

Country of publishing house

CH - SWITZERLAND

Number of pages

10

Pages from-to

1-10

UT code for WoS article

000358328200003

EID of the result in the Scopus database

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