AQUA-DUCT: a ligands tracking tool.
BACKGROUND
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.


METHODS
Linux, Windows, macOS, OpenBSD, http://www.aquaduct.pl .


BACKGROUND
a.gora@tunnelinggroup.pl or info@aquaduct.pl.


BACKGROUND
Supplementary data are available at Bioinformatics online.
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.
Tomasz
T
Magdziarz
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.|Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
Karolina
K
Mitusinska
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.|Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
Sandra
S
Goldowska
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.|Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
Alicja
A
Pluciennik
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.|Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
Michal
M
Stolarczyk
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.|Institute of Automatic Control, Silesian University of Technology, Akademicka 16, Gliwice 44-100, Poland.
Magdalena
M
Lugowska
Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, Poland.
Artur
A
Góra
D020134:Catalytic Domain; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D012984:Software
D008024:Ligands