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AQUA-DUCT – Release 1.0.0 is available

New version of AQUA-DUCT is available (Release 1.0.0) The new version of AQUA-DUCT is combining information from small  ligands tracking and from small ligands local distribution. New modes of AQUA-DUCT MD data processing: normal, sandwich, time-window and consolidator mode. Pond module for hot-spots identification facilitating protein engineering and drug design, Energy barrier approximation. Graphical User
By : admin | Jul 22, 2019
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Lecture

25th of July, AQUA-DUCT will be presented during lecture in Heidelberg Institute for Theoretical Studies. It will be first presentation of new version of AQUA-DUCT.
By : admin | Jul 20, 2019
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New Citation

AQUA-DUCT was cited in article on “Analysis of Long Molecular Dynamics Simulations Using Interactive Focus+Context Visualization” See more here.  
By : admin | Jul 10, 2019
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AQUA-DUCT on FEBS2019.

The AQUA-DUCT software was used for loop functionality analysis.
By : admin | Jul 8, 2019
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AQUA-DUCT is on the COVER

The picture of the results of AQUA-DUCT analysis were selected for recent cover of Bioinformatic issues! SEE MORE COVER story: Cupin-type phosphoglucose isomerase (PfPGI) from the hyperthermophilic archaeon Pyrococcus furiosus catalyzes the reversible isomerization of glucose-6-phosphate to fructose-6-phosphate. Using a 3DM-based bioinformatics approach, a pair of amino acids in the periphery of the PfPGI structure was found to
By : admin | Jun 1, 2019
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New citation

The AQUA-DUCT was used to study Hyperthermophilic Pyrococcus furiosus Phosphoglucose Isomerase. Recent paper was published in  Biomolecules 2019, 9(6), 212. The cupin-type phosphoglucose isomerase (PfPGI) from the hyperthermophilic archaeon Pyrococcus furiosuscatalyzes the reversible isomerization of glucose-6-phosphate to fructose-6-phosphate. We investigated PfPGI using protein-engineering bioinformatics tools to select functionally-important residues based on correlated mutation analyses. A pair of amino acids in the periphery of
By : admin | May 31, 2019
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New citation

AQUA-DUCT was cited in recent review published in Biotechnology Advances: “Engineering enzyme access tunnels” Piia Kokkonen, David Bednar, Gaspar Pinto, Zbynek Prokop, and Jiri Damborsky. ARTICLE     
By : admin | Apr 23, 2019
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AQUA-DUCT event

AQUA-DUCT will be presented during School on molecular computational biochemistry  that will take on 11-14 March place in the Jerzy Haber Institute of Catalysis and Surface Chemistry in Kraków. 
By : admin | Mar 10, 2019
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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 we would like to provide an example of its usage for analysis of water transportation in selected enzymes (epoxide hydrolases
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 is to give a voice to those who apply computational biology in industry, clinics, governmental organizations, and other fields beyond
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. dos Santos, P. J. Schaap: Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access. PLoS ONE 13(6): e0198990. DOI:
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. Passing through paths are supported. Improvements in visualization script. Coordinates of residues are calculated as center of geometry. Recommended MDAnalysis
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 the result file are split in regard to Object and Passing paths. Passing through paths are being introduced, WIP. Additional
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 PDF file version of the tutorial visit the Download section.
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 disjoint ranges are supported. For more specific information on new functionalities see changelog at http://pythonhosted.org/aquaduct/.  
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 version of the tutorial visit the Download section.
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 new functionalities see changelog at http://pythonhosted.org/aquaduct/.
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. Fixed bug in visualization script; if no molecule is kept do not set style and color.   New publication
By : admin | Mar 3, 2017