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Updated: May 21, 2026

A Web Tool for Generating High Quality Machine-readable Biological Pathways

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.

Charlotte H Müller¹, Miguel Steiner¹, Jan P Unsleber¹

¹Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

The Journal of Physical Chemistry. A

|October 3, 2024

Summary

This summary is machine-generated.

Heron is a new graphical user interface for managing complex quantum chemical calculations. It enables intuitive human-machine interaction for exploring molecular structure and reactivity in chemical reaction networks.

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Area of Science:

Computational Chemistry
Chemical Informatics

Background:

Automated and high-throughput quantum chemical investigations generate complex data.
Efficient interaction and control are needed for virtual experiments.

Purpose of the Study:

Introduce Heron, a graphical user interface (GUI) for human-machine interaction in quantum chemical exploration.
Facilitate advanced interactions with molecular structure and reactivity studies.

Main Methods:

Developed Heron GUI for interactive and automated chemical reaction explorations.
Integrated standard electronic structure modules, haptic force feedback, and microkinetic modeling.
Included automated data refinement with correlated calculations and complete active space calculations.

Main Results:

Heron provides access to advanced workflows for exploring vast chemical reaction networks.
Demonstrated interoperability of modules for complex computational chemistry tasks.
Enabled low-entrance-barrier access to advanced modeling techniques.

Conclusions:

Heron enhances human-machine interaction for quantum chemical exploration campaigns.
Facilitates efficient analysis of complex chemical reaction networks.
Promotes routine use of advanced computational chemistry methods.