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Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis

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ChemNetworks: a complex network analysis tool for chemical systems.

Abdullah Ozkanlar¹, Aurora E Clark

¹Department of Chemistry, Washington State University, Pullman, Washington, 99164.

Journal of Computational Chemistry

|December 7, 2013

Summary

ChemNetworks software analyzes intermolecular chemical interactions as networks. It quantifies network patterns to understand how they influence chemical properties and reactivity across various systems.

Keywords:

chemical network graph theory hydrogen bond network network topolgoy topological analyses

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Area of Science:

Chemical Physics
Computational Chemistry
Network Science

Background:

Intermolecular chemical interactions form networks across diverse length and timescales.
Hydrogen bond networks in solvents like water exemplify these complex systems.
Similarities exist between chemical networks and computer science network structures.

Purpose of the Study:

To introduce ChemNetworks software for processing chemical system coordinates into network formalisms.
To apply topological network analyses for dissecting local and global network changes.
To quantitatively describe intermolecular chemical networks at local and global levels over time.

Main Methods:

Processing Cartesian coordinates into a network/graph formalism.
Applying topological analyses: neighborhood, geodesic paths, degree census, structural searches, defect state distribution.
General code capable of handling diverse systems: solutions, interfaces, self-assemblies.

Main Results:

ChemNetworks enables detailed analysis of chemical network patterns and organization.
Identified network properties correlate with physical properties and chemical reactivity.
Software provides a quantitative description of intermolecular networks.

Conclusions:

ChemNetworks offers a powerful tool for understanding complex chemical systems through network theory.
The software facilitates the study of how network structure impacts chemical behavior.
Its generality allows application to a wide range of chemical and physical systems.