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New citation

The AQUA-DUCT was used to investigate internal architecture of Soluanum Tuberosum Epoxide Hydrolase. See more in Biomolecules 2018, 8(4) 143.
By : admin | Nov 15, 2018
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AQUA-DUCT event

AQUA-DUCT was presented on FEBS congress during speed-talk session Biochemistry and Signaling held on Monday, July 9, 2018. To facilitate analysis of the behaviour of water (and if necessary other solvent molecules or ligands) we have developed AQUA-DUCT. Here weRead More...
By : admin | Jul 29, 2018
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New citation

The AQUA-DUCT was used to study ion permeability through claudin-2 dimer interface, the work of Flaviyan Jerome Irudayanathan and co-workers was published in J. Phys. Chem. B        
By : admin | Jun 26, 2018
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AQUA-DUCT event

AQUA-DUCT software will be presented in September during seventeenth edition of the European Conference on Computational Biology in Athens in Greece. It will be presented during ECCB 2018 Application Track part of he conference. The aim of the track isRead More...
By : admin | Jun 15, 2018
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New citation

The AQUA-DUCT software was used to analyse water access into D-amino acid oxidase (DAAO). The results were published recently in PLOS ONE journal. K. Subramanian, A. Góra, R. Spruijt, K. Mitusińska, M. Suarez-Diez, V. M. dosRead More...
By : admin | Jun 15, 2018
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AQUA-DUCT event

The AQUA-DUCT presentation was selected for speed talk and will be presented during 43rd FEBS congress held in Praha, Czech Republick, 2-7 July 2018.
By : admin | May 15, 2018
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AQUA-DUCT event

AQUA-DUCT software and its results will be presented during Artificial Water Channels Faraday Discussion organised by Royal Society of Chemistry. Event is organised in Glasgow UK 25-27.062018.
By : admin | May 5, 2018
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AQUA-DUCT event

AQUA-DUCT software and its results will be presented during Enzymes, biocatalysis and chemical biology: The new frontiers organised by EMBO in Pavia, Italy 9-12 09 2018.
By : admin | Apr 23, 2018
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AQUA-DUCT workshop

The AQUA-DUCT workshop took place during 10th Edition of International Conference on Structural Biology 15-16 March, Barcelona
By : admin | Mar 16, 2018
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AQUA-DUCT – Release 0.5.9 is available

New version of AQUA-DUCT is available (Release 0.5.9)   Rewritten module for MD data access. Sandwich mode added. Coordinates can be stored in cache directory, in memory or generated on demand. Support for long trajectories. PassingRead More...
By : admin | Mar 12, 2018
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AQUA-DUCT – Release 0.4.14 is available

New version of AQUA-DUCT is available (Release 0.4.14) Uses newest MDAnalysis (0.16.2). Steady improvement of documentation (including API). Names of traced molecules are returned in the result file and tables are split appropriately. Tables in theRead More...
By : admin | Nov 20, 2017
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New citation

AQUA-DUCT was cited in VCBM 17: Eurographics Workshop on Visual Computing for Biology and Medicine in article Watergate: Visual Exploration of Water Trajectories in Protein Dynamics by Viktor Vad and co-workers.
By : admin | Sep 25, 2017
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Tips and tricks – clustering – new version.

Check out the updated clustering tips and tricks in the Tutorials section Adjusting method of clustering This section will show you how your results can vary from chosen method of clustering ....... For a new PDFRead More...
By : admin | Jul 25, 2017
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AQUA-DUCT – Release 0.3.7 is available

New version of AQUA-DUCT is available (Release 0.3.7) Enable XTC trajectory format. Reliability fix in progress bar display.   For more specific information on new functionalities see changelog at http://pythonhosted.org/aquaduct/.
By : admin | Jul 17, 2017
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AQUA-DUCT – Release 0.3.6 is available

New version of AQUA-DUCT is available (Release 0.3.6)   AQ can be run for given part of trajectory. Fixed bug in passing options to Barber clusterization method. Recursive threshold can be defined as range; no disjointRead More...
By : admin | Jun 26, 2017
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AQUA-DUCT publication was published

AQUA-DUCT publication was published in Volume 33, Issue 13 of Bioinformatics journal – AQUA-DUCT a ligand tracking tool
By : admin | Jun 23, 2017
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Tips and tricks – clustering.

Check out the clustering tips and tricks in the Tutorials section Adjusting method of clustering This section will show you how your results can vary from chosen method of clustering ....... For a PDF file versionRead More...
By : admin | May 18, 2017
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AQUA-DUCT – Release 0.3.5 is available

New version of AQUA-DUCT is available (Release 0.3.5) As for now, the only supported version of MDAnalysis is 0.15. For more specific information on new functionalities see changelog at http://pythonhosted.org/aquaduct/.
By : admin | May 15, 2017
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AQUA-DUCT – Release 0.3.4 is available

New version of AQUA-DUCT is available (Release 0.3.4)   Fixed bug in progress bar updating method causing critical error in some specific circumstances.   For more specific information on new functionalities see changelog at http://pythonhosted.org/aquaduct/.
By : admin | May 1, 2017
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AQUA-DUCT – Release 0.3.3 is available

New version of AQUA-DUCT is available (Release 0.3.3)   AutoBarber default values of maxcut_level and mincut_level changed to True. Improved template configuration file. Number of small improvements in documentation.   For more specific information on newRead More...
By : admin | Apr 1, 2017
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AQUA-DUCT publication in Advance articles section “Bioinformatics”

New publication describing AQUA-DUCT tool is available in Advance article section in “Bioinformatics”: AQUA-DUCT a ligand tracking tool
By : admin | Mar 3, 2017
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AQUA-DUCT is launched

Our tool AQUA-DUCT is officially launched (Release 0.3.2)   Major improvement: new auto_barber based clustering method. Clusterization history displayed as simple ascii tree. AutoBarber min and max cut level options added. Barber moved to separate module.Read More...
By : admin | Mar 3, 2017