ArticleJournal of computational chemistry2014
Visualizing energy landscapes with metric disconnectivity graphs.
Article in Journal of computational chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Application of Optimization Algorithms in Clusters.Frontiers in chemistry · 2021Review
- The entropic bond in colloidal crystals.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2018Article
- A Statistical Physics Characterization of the Complex Systems Dynamics: Quantifying Complexity from Spatio-Temporal Interactions.Scientific reports · 2016Article
- Visualizing energy landscapes with metric disconnectivity graphs.Journal of computational chemistry · 2014Article
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Authors and funding
3 authors.
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Abstract
The visualization of multidimensional energy landscapes is important, providing insight into the kinetics and thermodynamics of a system, as well the range of structures a system can adopt. It is, however, highly nontrivial, with the number of dimensions required for a faithful reproduction of the landscape far higher than can be represented in two or three dimensions. Metric disconnectivity graphs provide a possible solution, incorporating the landscape connectivity information present in disconnectivity graphs with structural information in the form of a metric. In this study, we present a new software package, PyConnect, which is capable of producing both disconnectivity graphs and metric disconnectivity graphs in two or three dimensions. We present as a test case the analysis of the 69-bead BLN coarse-grained model protein and show that, by choosing appropriate order parameters, metric disconnectivity graphs can resolve correlations between structural features on the energy landscape with the landscapes energetic and kinetic properties.
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