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.

This paper describes a unique multiphysics simulation tool allowing one to analyze and optimize reactive molding process used for the production of electrical insulation (in the form of epoxy resin embedding) in many power products. The presented methodology differs from the standard approach, since it excludes the requirement for high end-user’s knowledge and experience in the area of CFD (Computational Fluid Dynamics) and mechanical simulations. The role of the tool user is limited only to the definition of CAD geometry and process parameters via user-friendly Website. The remaining operations involved in numerical computations, including CAD geometry analysis and discretization, solving and postprocessing, are executed automatically and the simulation results are published online. In this way the presented tool gives engineers an opportunity to verify the product/mold design and manufacturing process prior to the production launching or to improve the existing solutions without time-consuming and expensive experimental trials. In addition, the time needed to perform simulation (especially to prepare numerical mesh) is significantly shortened.

This paper presents first industrial application of a new CFD, full 3-D simulation approach. The numerical approach was developed as user friendly, engineering Web-based tool that enables engineers to start fully 3D reactive molding simulations remotely. The tool that is based on commercial CFD software Fluent enables the simulation of filling and curing stages and gives useful information helping to understand the phenomena occurring inside the mold. The elaborated method starts with CAD geometry preparation according to the set of specific rules. Secondly the geometry is uploaded via the Website. In the next step the Web application analyzes the geometry and detects its structure automatically. This initial information allows creating a specific Website where, in consequence, engineer (responsible for the final process and product design) is able to enter process parameters (e.g. velocities, temperatures, material properties etc.) and start calculations. The meshing and solving stages are performed in fully automated way. Afterwards the Web application creates the report with simulation results. This report is available via Website. Based on these information the engineer makes decision to accept the design and process parameters or to restart the simulation for further optimization.