AQUA-DUCT: a ligands tracking tool.
basic_science · Level V
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- Record sourced from PubMed, PMID 28334160.
- Also identified by DOI 10.1093/bioinformatics/btx125.
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Abstract
The identification and tracking of molecules which enter active site cavity requires screening the positions of thousands of single molecules along several thousand molecular dynamic steps. To fill the existing gap between tools searching for tunnels and pathways and advanced tools employed for accelerated water flux investigations, we have developed AQUA-DUCT. AQUA-DUCT is an easy-to-use tool that facilitates analysis of the behaviour of molecules that penetrate any selected region in a protein. It can be used for any type of molecules, e.g. water, oxygen, carbon dioxide, organic solvents, ions. Linux, Windows, macOS, OpenBSD, http://www.aquaduct.pl . a.gora@tunnelinggroup.pl or info@aquaduct.pl. Supplementary data are available at Bioinformatics online.
Medical subject headings
- Catalytic Domain
- Computational Biology
- Computer Simulation
- Ligands
- Models, Molecular
- Software