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Research data supporting "Energy Landscapes and Persistent Minima"

Authors: Carr, Joanne M.; Mazauric, Dorian; Cazals, Frédéric; Wales, David J.; Somani, Sandeep; de Souza, Vanessa K.; Shang, Cheng; +6 Authors

Research data supporting "Energy Landscapes and Persistent Minima"

Abstract

Kinetic transition networks (databases of connected stationary points on the potential energy surface) for dialanine and tetraalanine peptides, the 38-atom Lennard-Jones cluster, a 60-atom binary Lennard-Jones mixture, a 69-bead model protein, binding modes for influenza virus, and a UUCG RNA tetraloop. These networks, obtained in previous work, are analysed here using topological persistence, to obtain subsets of local minima and hence a reduced description of the underlying energy landscape.

This work was supported by the ERC [grant number 267369].

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United Kingdom
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Keywords

energy landscape, kinetic transition network, persistence, potential energy surface

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citations
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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Energy Research