How to cite:
NEW VERSION (from 1.0.0)
T. Magdziarz, K. Mitusińska, M. Bzówka, A. Raczyńska, A. Stańczak, M. Banas, W. Bagrowska, A. Góra, AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective, Bioinformatics, , btz946, https://doi.org/10.1093/bioinformatics/btz946
OLD VERSION (before 1.0.0)
T. Magdziarz, K. Mitusińska, S. Gołdowska, A. Płuciennik, M. Stolarczyk, M .Ługowska and A. Góra; AQUA-DUCT a ligands tracking tool. Bioinformatics (2017) 33 (13): 2045-2046. DOI: 10.1093/bioinformatics/btx125 ARTICLE or PROOF VERSIONOpen Access
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.
Platform and Availability: Linux, Windows, macOS, OpenBSD, https://www.aquaduct.pl
The available copy of paper is a pre-copyedited, author-produced version of an article accepted for publication in Bioinformatics following peer review. The version of record Bioinformatics (2017) 33 (13): 2045-2046. is available online at: https://academic.oup.com/bioinformatics/article-abstract/doi/10.1093/bioinformatics/btx125/3059930/AQUA-DUCT-a-ligands-tracking-tool?redirectedFrom=fulltext DOI: 10.1093/bioinformatics/btx125.
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