Dataset:
UV-Vis spectra of the full tripeptide set composed from the combination of Glutamic acid (Glu, E), Glycine (Gly, G) and Histidine (His, H) with Copper (II) ions, recorded between pH 3-12

ac.person.orcid 0000-0001-9210-2941
ac.person.position Staff
ac.person.position Staff
ac.person.position Staff
dc.contributor.other Gloria, Danmar en_US
dc.contributor.other Hibbert, Brynn en_US
dc.date.accessioned 2021-11-26T10:32:37Z
dc.date.available 2021-11-26T10:32:37Z
dc.date.issued 2015 en_US
dc.description.abstract Peptides were purchased from Genosphere, Sigma Aldrich and Bachem companies. All the peptides were chemically synthesised. Aldrich and Bachem supplied the peptides as their Zwitterionic form, Genosphere synthesised the peptides as tri-fluoro acetic salt TFA salts. The peptides were of purity higher than 98% and were used without any further purification.Tripeptides Glu, Gly, HisThe UV Vis Spectra Measurement Properties are:Wavelength Range (nm.): 300.00 to 800.00Scan Speed: MediumSampling Interval: 0.5Auto Sampling Interval: DisabledScan Mode: SingleInstrument PropertiesInstrument Type: UV-2400PC SeriesMeasuring Mode: AbsorbanceSlit Width: 2.0 nmLight Source Change Wavelength: 360.0 nmS/R Exchange: Normal en_US
dc.identifier.uri http://hdl.handle.net/1959.4/004_342
dc.language English
dc.language.iso EN en_US
dc.subject.other UV Vis spectra en_US
dc.subject.other Potentiometric Alkali titration en_US
dc.subject.other Tripeptide acid disccociation constants en_US
dc.subject.other Copper complexation with tripeptides and formation constants en_US
dc.subject.other Tripeptides Glu, Gly, His en_US
dc.subject.other Copper complexes speciation en_US
dc.title UV-Vis spectra of the full tripeptide set composed from the combination of Glutamic acid (Glu, E), Glycine (Gly, G) and Histidine (His, H) with Copper (II) ions, recorded between pH 3-12 en_US
dc.type Dataset en_US
dcterms.accessRights metadata only access
dcterms.accrualMethod http://hdl.handle.net/1959.4/004_128 en_US
dcterms.rightsHolder Copyright 2012, University of New South Wales en_US
dspace.entity.type Dataset en_US
unsw.accessRights.uri http://purl.org/coar/access_right/c_14cb
unsw.contributor.leadChiefInvestigator Raffoul Khoury, Rima en_US
unsw.contributor.researchDataCreator Raffoul Khoury, Rima en_US
unsw.coverage.temporalFrom 2009-07-01 en_US
unsw.coverage.temporalTo 2010-12-31 en_US
unsw.description.contact For access to this data, please contact Rima Raffoul Khoury; Room No. 121, Dalton Building, UNSW Australia; Email: rima_khoury2@hotmail.com en_US
unsw.description.storageplace UNSW Australia, Sydney NSW 2052 AUSTRALIA en_US
unsw.identifier.doi https://doi.org/10.26190/unsworks/1309
unsw.relation.OriginalPublicationAffiliation Gloria, Danmar, Division of Human Resources, Operations Division, en_US
unsw.relation.OriginalPublicationAffiliation Hibbert, Brynn, School of Chemistry, Faculty of Science, en_US
unsw.relation.OriginalPublicationAffiliation Raffoul Khoury, Rima, School of Chemistry, Faculty of Science, en_US
unsw.relation.faculty Other UNSW
unsw.relation.faculty Science
unsw.relation.projectDesc For the first time, a complete systematic study of the reactions between Cu2+ and tripeptides containing glutamic acid (Glu, E), glycine (Gly, G), and histidine (His, H) is explored and reported in this thesis. This study revealed that the high-order interaction between the peptide residues is the major factor that controls peptide systems. The results of this project have implications in different fields including experimental design, multi-way data analysis, knowledge of peptide and metallo-peptide properties, and peptide-modified bio-sensors for copper sequestration. Potentiometric pH titration and visible spectroscopy were chosen as the most suitable analytical techniques for this purpose. The experiments provided data on acid dissociation constants (pKa), copper-complex formation constants (log?), copper speciation and their spectral parameters (maximum absorption wavelength) for the full tripeptide set. The quantum mechanical modelling method PM6 was used to optimise the geometry of copper complex species with the various tripeptides. The outputs provided information about the copper complex geometries, the peptide’s copper anchoring atoms and thus the copper binding mode. The optimised geometries were mostly distorted structures and varied between tetrahedral (or trigonal planar) and square planar shapes in which the copper was tetra-bound to the peptide via 3 or 4 nitrogen atoms (3N and 4N). The mathematical model generalized multiplicative analysis of variance (GEMANOVA) was used to perform multi-way modelling of the pKa and log? values determined by potentiometry. GEMANOVA generates parsimonious models of high-order interactions. For this reason, GEMANOVA models were used to explain and quantify the effects of the interactions between the positions and the kinds of the tripeptides residues on the magnitude of the pKa and log? values. Principal components analysis (PCA) and multivariate curve resolution–alternating least square (MCR-ALS) methods were used to decompose the spectroscopic data into their pure components. PCA and MCR-ALS were used to confirm the presence or absence of the copper complex species identified in the visible spectra including the bis-complex (metal:ligand 2:1) and dimer species (2:2) that can be formed with tripeptides containing His at N-terminus and central position. en_US
unsw.relation.projectEndDate 2013-12-31 en_US
unsw.relation.projectStartDate 2009-01-01 en_US
unsw.relation.projectTitle Complete systematic study of reactions between copper(II) ions and tripeptides containing glutamic acid, glycine and histidine en_US
unsw.relation.school School of Chemistry
unsw.relation.school School of Chemistry
unsw.subject.fieldofresearchcode 030199 Analytical Chemistry not elsewhere classified en_US
unsw.subject.fieldofresearchcode 030299 Inorganic Chemistry not elsewhere classified en_US
unsw.subject.fieldofresearchcode 030799 Theoretical and Computational Chemistry not elsewhere classified en_US
unsw.subject.fieldofresearchcode 030107 Sensor Technology (Chemical aspects) en_US
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