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Journal Articles Journal of Chemical Physics Year : 2016

Energy landscapes and persistent minima

Dorian Mazauric
Frédéric Cazals
David John Wales
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Abstract

We consider a coarse-graining of high-dimensional potential energy landscapes based upon persistences, which correspond to lowest barrier heights to lower-energy min- ima. Persistences can be calculated efficiently for local minima in kinetic transition networks that are based on stationary points of the prevailing energy landscape. The networks studied here represent peptides, proteins, nucleic acids, an atomic cluster, and a glassy system. Minima with high persistence values are likely to represent some form of alternative structural morphology, which, if appreciably populated at the prevailing temperature, could compete with the global minimum (defined as in- finitely persistent). Threshold values on persistences (and in some cases equilibrium occupation probabilities) have therefore been used in this work to select subsets of minima, which were then analysed to see how well they can represent features of the full network. Simplified disconnectivity graphs showing only the selected minima can convey the funnelling (including any multiple-funnel) characteristics of the corre- sponding full graphs. The effect of the choice of persistence threshold on the reduced disconnectivity graphs was considered for a system with a hierarchical, glassy land- scape. Sets of persistent minima were also found to be useful in comparing networks for the same system sampled under different conditions, using minimum oriented spanning forests.

Dates and versions

hal-01423280 , version 1 (29-12-2016)

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Cite

Joanne Carr, Dorian Mazauric, Frédéric Cazals, David John Wales. Energy landscapes and persistent minima. Journal of Chemical Physics, 2016, 144 (5), ⟨10.1063/1.4941052⟩. ⟨hal-01423280⟩
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