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Computer Modelling and Simulations of Enzymes and their Mechanisms

Alonso, Hernan

Description

Although the tremendous catalytic power of enzymes is widely recognized, their exact mechanisms of action are still a source of debate. In order to elucidate the origin of their power, it is necessary to look at individual residues and atoms, and establish their contribution to ligand binding, activation, and reaction. Given the present limitations of experimental techniques, only computational tools allow for such detailed analysis. During my PhD studies I have applied a variety of...[Show more]

dc.contributor.authorAlonso, Hernan
dc.date.accessioned2010-02-09T05:48:05Z
dc.date.accessioned2011-01-04T02:35:29Z
dc.date.available2010-02-09T05:48:05Z
dc.date.available2011-01-04T02:35:29Z
dc.identifier.otherb22900858
dc.identifier.urihttp://hdl.handle.net/1885/49280
dc.description.abstractAlthough the tremendous catalytic power of enzymes is widely recognized, their exact mechanisms of action are still a source of debate. In order to elucidate the origin of their power, it is necessary to look at individual residues and atoms, and establish their contribution to ligand binding, activation, and reaction. Given the present limitations of experimental techniques, only computational tools allow for such detailed analysis. During my PhD studies I have applied a variety of computational methods, reviewed in Chapter 2, to the study of two enzymes: DfrB dihydrofolate reductase (DHFR) and methyltetrahydrofolate: corrinoid/iron-sulfur protein methyltransferase (MeTr).
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.subjectcomputational biology
dc.subjectmolecular dynamics
dc.subjectdocking
dc.subjectfree energy
dc.subjectprotonation
dc.subjectdrug resistance
dc.subjectprotein flexibility
dc.subjectligand binding
dc.subjectdihydrofolate reductase
dc.subjectmethyl transferase
dc.titleComputer Modelling and Simulations of Enzymes and their Mechanisms
dc.typeThesis (PhD)
dcterms.valid2006
local.description.refereedyes
local.type.degreeDoctor of Philosophy (PhD)
dc.date.issued2006
local.type.statusAccepted version
local.contributor.affiliationJohn Curtin School of Medical Research, Molecular Bioscience
local.contributor.affiliationThe Australian National University
local.identifier.doi10.25911/5d7a2c354ae4c
dcterms.accessRightsOpen Access
local.mintdoimint
CollectionsOpen Access Theses

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06finalremarks_references.pdf299.19 kBAdobe PDFThumbnail
05chapter4.pdf2.74 MBAdobe PDFThumbnail
04chapter3.pdf3.94 MBAdobe PDFThumbnail
03chapter2.pdf686.79 kBAdobe PDFThumbnail
02chapter1.pdf1.08 MBAdobe PDFThumbnail
01front.pdf277.41 kBAdobe PDFThumbnail


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