Please use this identifier to cite or link to this item: https://ktisis.cut.ac.cy/handle/10488/6569
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dc.contributor.authorFarantos, Stavros C.en
dc.contributor.authorKampanarakis, Alexandrosen
dc.contributor.authorVarotsis, Constantinos-
dc.contributor.authorDaskalakis, Evangelos-
dc.contributor.authorFarantos, Stavros C.-
dc.contributor.authorKampanarakis, Alexandros-
dc.contributor.otherΦαράντος, Σταύρος Κ.en
dc.contributor.otherΒαρώτσης, Κωνσταντίνος-
dc.contributor.otherΔασκαλάκης, Ευάγγελος-
dc.date.accessioned2013-01-17T08:31:43Zen
dc.date.accessioned2013-05-17T07:13:10Z-
dc.date.accessioned2015-12-08T07:52:28Z-
dc.date.available2013-01-17T08:31:43Zen
dc.date.available2013-05-17T07:13:10Z-
dc.date.available2015-12-08T07:52:28Z-
dc.date.issued2012en
dc.identifier.citationChemical physics, 2012, Volume 399, Pages 258-263en
dc.identifier.issn03010104en
dc.identifier.urihttp://ktisis.cut.ac.cy/handle/10488/6569en
dc.description.abstractThe vibrational harmonic normal modes of a molecule, which are valid at energies close to an equilibrium point (a minimum, maximum or saddle of the potential energy surface), are extended by periodic orbits to high energies where anharmonicity and coupling of the degrees of freedom are significant. In this way the assignment of the spectra, and thus the extraction of dynamics in highly excited molecules, can be obtained. New vibrational modes emanating from bifurcations of periodic orbits and long living localized trajectories signal the birth and localization of new quantum states. In this article we review and further study non-linear vibrational modes for model biomolecules such as alanine dipeptide and the active site in the oxoferryl oxidation state of the enzyme cytochrome c oxidase. We locate periodic orbits which exhibit high anhamonicity and lead to center-saddle bifurcations. These modes are associated to an isomerization process in alanine dipeptide and to frequency shifts in the oxoferryl observed by modifying the Coulomb field around the Imidazole-Fe IV = O speciesen
dc.formatpdfen
dc.language.isoenen
dc.publisherElsevieren
dc.rights© 2011 Elsevier B.V. All rights reserveden
dc.subjectCytochrome oxidaseen
dc.subjectBiomoleculesen
dc.subjectMoleculesen
dc.subjectSpectroscopyen
dc.titleNon-linear vibrational modes in biomolecules : a periodic orbits descriptionen
dc.typeArticleen
dc.collaborationUniversity of Crete-
dc.collaborationCyprus University of Technology-
dc.subject.categoryPhysical Sciences-
dc.journalsSubscription-
dc.countryGreece-
dc.countryCyprus-
dc.subject.fieldNatural Sciences-
dc.identifier.doi10.1016/j.chemphys.2011.07.031en
dc.dept.handle123456789/77en
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.languageiso639-1other-
crisitem.author.deptDepartment of Environmental Science and Technology-
crisitem.author.deptDepartment of Environmental Science and Technology-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.orcid0000-0003-2771-8891-
crisitem.author.orcid0000-0001-8870-0850-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
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