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. 2017 Jul 1;33(13):2045-2046.
doi: 10.1093/bioinformatics/btx125.

AQUA-DUCT: a ligands tracking tool

Tomasz Magdziarz  1 , Karolina Mitusinska  1   2 , Sandra Goldowska  1   2 , Alicja Pluciennik  1   2 , Michal Stolarczyk  1   2 , Magdalena Lugowska  1   2 , Artur Góra  1
Affiliations

AQUA-DUCT: a ligands tracking tool

Tomasz Magdziarz et al. Bioinformatics. .

Abstract

Motivation: 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.

Results: 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.

Availability and implementation: Linux, Windows, macOS, OpenBSD, http://www.aquaduct.pl .

Contact: a.gora@tunnelinggroup.pl or info@aquaduct.pl.

Supplementary information: Supplementary data are available at Bioinformatics online.

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