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Updated: Jan 1, 2026

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
Published on: November 5, 2018
AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective
Tomasz Magdziarz1, Karolina Mitusińska1, Maria Bzówka1
1Tunneling Group, Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland.
Motivation:
Tunnels, pores, channels, pockets and cavities contribute to proteins architecture and performance. However, analysis and characteristics of transportation pathways and internal binding cavities are performed separately. We aimed to provide universal tool for analysis of proteins integral interior with access to detailed information on the ligands transportation phenomena and binding preferences.
Results:
AQUA-DUCT version 1.0 is a comprehensive method for macromolecules analysis from the intramolecular voids perspective using small ligands as molecular probes. This version gives insight into several properties of macromolecules and facilitates protein engineering and drug design by the combination of the tracking and local mapping approach to small ligands.
Availability And Implementation:
http://www.aquaduct.pl.
Supplementary Information:
Supplementary data are available at Bioinformatics online.
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