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dc.contributor.advisorBrandsdal, Bjørn Olav
dc.contributor.authorAbdulyaqeen, Uthman Seyi
dc.date.accessioned2021-10-04T05:45:27Z
dc.date.available2021-10-04T05:45:27Z
dc.date.issued2020-11-04en
dc.description.abstractIt is extensively recognized that an enzyme functions through reducing the energy of activation of its elemental reaction and the catalytic effect of an enzyme is as a result of a change in activation free energy obtained relative to a reference reaction in water of the same mechanism. In this study, chorismate mutase which is an enzyme that catalyzes biochemical reactions for chorismate conversion to prephenate has been used as the model enzyme and its catalytic effect was investigated using Empirical Valence Bond method with the employment of Density Functional theory calculation to obtain its reference state reaction. It was found in this study that DFT has been able to produce good activation and reaction free energies compared to experimental values that can serve as a reference to investigate the enzymatic reaction of chorismate mutase and the enzyme’s catalytic effect was well analysed with EVB as the method was able to reproduce the enzyme’s activation and reaction free energies.en_US
dc.identifier.urihttps://hdl.handle.net/10037/22704
dc.language.isoengen_US
dc.publisherUiT Norges arktiske universitetno
dc.publisherUiT The Arctic University of Norwayen
dc.rights.holderCopyright 2020 The Author(s)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-sa/4.0en_US
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)en_US
dc.subject.courseIDKJE-3900
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleComputer Modelling of an Enzyme Reference Reaction for Empirical Valence Bond Simulationen_US
dc.typeMaster thesis
dc.typeMastergradsoppgave


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Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)