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Research data supporting "Energy Landscapes and Persistent Minima"


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Type

Dataset

Change log

Authors

Carr, Joanne M. 
Mazauric, Dorian 
Cazals, Frédéric 
Wales, David J. 
Somani, Sandeep 

Description

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.

Version

Software / Usage instructions

tar, plain text

Keywords

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

Publisher

University of Cambridge
Sponsorship
This work was supported by the ERC [grant number 267369].
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