CAVER Analyst 2.0: analysis and visualization of channels and tunnels in protein structures and molecular dynamics trajectories
Jazyk angličtina Země Anglie, Velká Británie Médium print
Typ dokumentu časopisecké články, práce podpořená grantem
PubMed
29741570
PubMed Central
PMC6184705
DOI
10.1093/bioinformatics/bty386
PII: 4993945
Knihovny.cz E-zdroje
- MeSH
- algoritmy MeSH
- konformace proteinů MeSH
- proteinové inženýrství MeSH
- proteiny chemie MeSH
- simulace molekulární dynamiky * MeSH
- software MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- proteiny MeSH
MOTIVATION: Studying the transport paths of ligands, solvents, or ions in transmembrane proteins and proteins with buried binding sites is fundamental to the understanding of their biological function. A detailed analysis of the structural features influencing the transport paths is also important for engineering proteins for biomedical and biotechnological applications. RESULTS: CAVER Analyst 2.0 is a software tool for quantitative analysis and real-time visualization of tunnels and channels in static and dynamic structures. This version provides the users with many new functions, including advanced techniques for intuitive visual inspection of the spatiotemporal behavior of tunnels and channels. Novel integrated algorithms allow an efficient analysis and data reduction in large protein structures and molecular dynamic simulations. AVAILABILITY AND IMPLEMENTATION: CAVER Analyst 2.0 is a multi-platform standalone Java-based application. Binaries and documentation are freely available at www.caver.cz. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
International Centre for Clinical Research St Anne's University Hospital Brno Czech Republic
International Institute of Molecular and Cell Biology in Warsaw Warsaw Poland
Visualization Group Department of Informatics University of Bergen Bergen Norway
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