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Topology‐based Visualization of Transformation Pathways in Complex Chemical Systems
Author(s) -
Beketayev K.,
Weber G.H.,
Haranczyk M.,
Bremer P.T.,
Hlawitschka M.,
Hamann B.
Publication year - 2011
Publication title -
computer graphics forum
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.578
H-Index - 120
eISSN - 1467-8659
pISSN - 0167-7055
DOI - 10.1111/j.1467-8659.2011.01915.x
Subject(s) - visualization , computer science , transformation (genetics) , topology (electrical circuits) , plot (graphics) , graph , function (biology) , biological system , graph rewriting , theoretical computer science , data mining , chemistry , mathematics , statistics , biochemistry , combinatorics , biology , gene , evolutionary biology
Studying transformation in a chemical system by considering its energy as a function of coordinates of the system's components provides insight and changes our understanding of this process. Currently, a lack of effective visualization techniques for high‐dimensional energy functions limits chemists to plot energy with respect to one or two coordinates at a time. In some complex systems, developing a comprehensive understanding requires new visualization techniques that show relationships between all coordinates at the same time . We propose a new visualization technique that combines concepts from topological analysis, multi‐dimensional scaling, and graph layout to enable the analysis of energy functions for a wide range of molecular structures. We demonstrate our technique by studying the energy function of a dimer of formic and acetic acids and a LTA zeolite structure, in which we consider diffusion of methane.