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Energy landscapes and persistent minima.

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cam.issuedOnline2016-02-05
dc.contributor.authorCarr, Joanne M
dc.contributor.authorMazauric, Dorian
dc.contributor.authorCazals, Frédéric
dc.contributor.authorWales, David J
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.date.accessioned2016-01-22T10:15:34Z
dc.date.available2016-01-22T10:15:34Z
dc.date.issued2016-02-07
dc.description.abstractWe consider a coarse-graining of high-dimensional potential energy landscapes based upon persistences, which correspond to lowest barrier heights to lower-energy minima. 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 infinitely 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 corresponding full graphs. The effect of the choice of persistence threshold on the reduced disconnectivity graphs was considered for a system with a hierarchical, glassy landscape. 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.
dc.description.sponsorshipD.J.W and J.M.C gratefully acknowledge funding from the European Research Council [267369].
dc.description.versionThis is the author accepted manuscript. The final version is available at http://scitation.aip.org/content/aip/journal/jcp/144/5/10.1063/1.4941052.
dc.identifier.citationJournal of Chemical Physics 2016 144, 054109. DOI: 10.1063/1.4941052
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/253412
dc.languageEnglish
dc.language.isoeng
dc.provenanceOA-6726
dc.publisherAIP Publishing
dc.publisher.urlhttp://dx.doi.org/10.1063/1.4941052
dc.rightsAttribution-NonCommercial 2.0 UK: England & Wales
dc.rights.urihttp://creativecommons.org/licenses/by-nc/2.0/uk/
dc.rioxxterms.funderEuropean Research Council
dc.rioxxterms.projectid[267369]
dc.subject0501 Ecological Applications
dc.titleEnergy landscapes and persistent minima.
dc.typeArticle
prism.number054109
prism.publicationNameJ Chem Phys
prism.volume144
pubs.funder-project-idEuropean Research Council (267369)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/N035003/1)
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.typeJournal Article/Review
rioxxterms.versionofrecord10.1063/1.4941052

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