brock grad
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Department of ChemistryBrock University
St. Catharines, Ontariohttp://www.brocku.ca/chemistry/
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Graduate Opportunities
MSc Chemistry MSc Chemical Biotechnology PhD Chemistry PhD Chemical Biotechnology
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Programme and AdmissionRequirements
Offer graduate programmes leading to aMaster of Science (MSc) and/or Doctor of Philosophy (PhD) degree
Require an Hons . BSc degree (70%average) May be admitted to the programme with a
qualifying year if not all of the requirementsare met
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Programme and AdmissionRequirements
Applications can be made at any time Formal admission is generally September 1,
January 1, or May 1
Applications require a recent transcript, anApplication Form, a Statement of Interestform, and letters from three references
Forms can be downloaded from the School of Graduate Studies website(www.brocku.ca/gradstudies/forms/ )
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Financial Support Graduate students receive a research assistantship
and the opportunity to teach in the undergraduatelaboratory programme
Research assistantship is supplemented by supervisors
grants Applicants are encouraged to contact the potential
supervisor prior to submitting a formal application Brock graduate students are eligible for a host of
internal and external grants to supplement theirstipends
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The Brock Advantage
Major instrumentation, just as in muchlarger universities
NMR Spectroscopy(300 MHz and 600 MHz magnets)
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The Brock Advantage
Major instrumentation
Mass spectrometry(MALDI-TOF, EI, CI, ESI, FAB, GC-MS)
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The Brock Advantage
Major instrumentation
GasChromatography
EPRSpectroscopy
HPLC
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The Brock Advantage
with a small school feel
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The Brock Advantage
Proximity to major Canadian and US cities: Hamilton: ~45 min. by car
Toronto: ~1.3 hours by car Buffalo, NY: ~35 min. by car
All the advantages of a big city without having tolive in one!
Major sporting, cultural, and entertainment eventsare only a short car/bus trip away
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The Brock Advantage Just a few minutes hike from
the Chemistry Department
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The Brock Advantage In the heart of wine
country Wines from many of the
finest wineries in thecountry Research opportunities
with many localwineries
The most extensivecollaboration of thistype in Canada
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Niagara Regional BiosciencesBuilding
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Its Not All Work
A very socialdepartment
BBQs, Christmas parties,etc.
Even a Chemistry band!
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Research Interests
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Chemistry and Biochemistry of Vitamin-E (Tocopherol),Mechanism of Lipid Transfer Proteins
Jeffrey Atkinson, Brock University, Chemistry & Biotechnology [email protected]
Background:Synthesis and biological evaluation of different
forms of vitamin E Results:
Synthesis of deuterated forms of Vitamin E forbiokinetic studies
Synthesis of fluorescent tocopherols for in vitroand in vivo lipid transfer studies
Synthesis of tocopherol-based P450 inhibitorsExpression of native and mutant human
tocopherol transfer proteinsProtein structure and function (see Dr. Heather
Gordon)Scientific Uniqueness:
Combination of organic synthesis, proteinchemistry, and molecular biology
First creation of molecular tools for analysis of
tocopherol transfer and membranebiochemistry by fluorescenceImpact and Advantages:
Rational molecular approach to vitamin Ebiochemisty
Strong collaborations with nutritional biochemistsand health science researchers around theworld
O
HO
Fluorophore
Human a -Tocopherol Transfer Protein
Protein mediatedtocopherol transfer toand from biological andmodel membranes canbe followed by FRET &stopped flowfluorescence
O(D3C)(CD3)
HOD
D(CD3)
O
HO
a -Tocopherol,phenolic lipophilic antioxidant& membrane enzyme modulator
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Environmental Analytical Chemistry; Trace Element Analysis
Ian D. Brindle, Brock University, Chemistry & Biotechnology Dean, Faculty of Mathematics and Science
Development of analyticalmethods for environmentaland other samples. Gaschromatography/mass
spectrometry and nuclearmagnetic resonance appliedto organometallic species andto environmental problems.Trace and ultra-tracedetermination of elements in
complex matrices.Applications of massspectrometry in analyticalchemistry.
Reductant
Sample
Argon
Sample
MSIS (Dual Mode Operation)
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Model system:Abstracted loopsFrom crystal structure.
Loop conformational distribution is restrictedwhen in presence of other loops.
Isolated loop Loop inassembly
Research Goals:To understand relationship betweenantibody selectivity and specificity and the inherentlyflexible antigen binding site.
Methodology:Use Monte Carlo simulations to sample thecomplete conformational distribution of amodel antibody binding site.
Objective:To characterize the conformational changein the antibody binding site in the presenceand absence of a model antigen.
Results:Intraloop interactions are more influentialthan interloop interactions in determining
peptide loop shape.
Significance:Most consistent with view that antibodybinding site displays conformational isomerism :Antigen binds selectively to a pre-existingconformation that may not be at the globalminimum in potential energy.
Monte Carlo Simulations of Model Antibody Binding Sites
Heather L. Gordon, Brock University, Chemistry & [email protected]
Antibody binding site:
6 loops on -barrel framework
95-97% conformations identical between isolated and assembled loops.
Monte Carlo simulations employrandom numbers.
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Clean Manufacturing of Pharmaceuticals viaEnzymatic and Electrochemical Methods
Tomas Hudlicky, Brock University, Chemistry and [email protected]
Background:Converson of toxic aromatic compounds to chiral
building blocks for use in manufacturingResults:
Green synthesis of functionalized catecholsShort synthesis of antitumor agentsSynthesis of carbohydates and oligoinositolsElectrochemical oxidations and reductionsShort approach to morphine
Scientific Uniqueness:Biooxidation of aromatics has no chemical
equivalentTandem electrochemistry enzyme methods are
most efficientRemoval of potential waste products by strategic
conversion to value-added compoundsImpact:
Concept of Effective Mass Yield
One-step synthesis of functionalizedcatechols
No reagent synthesis
R R
OH
OH
toluenedioxygenase
alkaloidssugarscyclitolsprostaglandinsterpenespolymersoligomers
organicchemistry
R = alkyl, aryl, halogen
R R
OH
OH
Br OH
OH
OH
OH
1. toluenedioxygenase
2. electro-chemistry3. H 2O
O
O NH
OH
OHOH
OH
OOH
O
OH
NCH 3
OH
OH
OH
OMe
OMe
MeO
MeOpancratistatin morphine
combretastatin A-1
L -chiro-4HO OH
OH
OH
OH
HO
HO
OH
O
OHO
OH
OH
OH
O
OH
HO
HO
HO
HO
OH
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Synthesis and Study of Molecule-Based Materials
Martin Lemaire, Brock University, Department of [email protected]
Background The construction of new materials based on the association of
molecular building blocks is a burgeoning area of chemical research.The injection of molecular properties (such as solubility, redox activity,etc.) will endow traditional materials, like magnets, with unusual newand exciting properties.
Research Goals1. Synthesis of new electronically labile materials: These materials
feature dynamic molecular structures, and are capable of switchingbetween two or more different electronic states.
2. Preparation of new families of single molecule magnets (SMMs):SMMs are discrete molecules that exhibit similar bulk magneticproperties to traditional magnets such as iron!
Methodology We carry out traditional organic synthesis and coordination chemistry. Characterization of our molecules is accomplished using standard
methods. Heavy use is made of other exotic techniques, such as SQUIDmagnetometry and EPR spectroscopy to probe electronic structures andmagnetic behaviours.
Significance/Impact Ultimately we are creating new and useful materials using molecular
precursors we aim to apply our systems toward the construction of novel molecule-based electronic devices for use in molecularcomputation and as sensory materials among a number of otherexciting possibilities.
N
N N
N
N
N
N
N
NN
N
N
N N
N
NM M
M M
M M
S S S S
N N
NN
N N
N N
Co(SQ)(LL) Co(SQ)(LL)
(LL)(SQ)Co (LL)(SQ)Co
-T
+T S S S S
N N
NN
N N
N N
Co(CAT)(LL) Co(CAT)(LL)
(LL)(CAT)Co (LL)(CAT)Co
"MAGNETIC" "NON-MAGNETIC"
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Development of Rigid Chiral N -HeterocyclicCarbenes Derived from Phenanthrolines
Costa Metallinos, Brock University, [email protected]
Background: N -Heterocyclic carbenes (NHCs) with animidazolidine framework can be classified as oneof three general structural types: (a)Imidazolinylidenes (1) which have a saturatedbackbone; (b) unsaturated imidazolylidenes (2),and (c) benzimidazolylidenes (3). There arecomparatively few reports of chiralbenzimidazolylidenes. This can be attributed inpart to limitations imposed by traditionalsynthetic routes, which have restricted theirstructural diversification.
Scientific Uniqueness: Previously we have described aroute to a rigid tetracyclic benzimidazolylidene(7) derived from phenanthroline (4) (Metallinoset al. Org. Lett. 2004, 6, 3641). The key step inthe preparation of this ligand involved a
convenient reduction of the pyridyl rings to makeoctahydrophenanthroline (5). We have expandedthis methodology to prepare enantiomericallypure rigid chiral benzimidazolium salt precursorsof benzimidazolylidenes (e.g. 8 and 9). Ourapproach to the structural diversification of thissub-class of NHCs holds promise for their futureapplications in asymmetric synthesis.
NNPh PhN N
PhPh
i-Pr
i-Pr
31
NNAr Ar
2
N NHNNH
5
HC(OEt) 31 equiv HCl80 C
0.5 equiv Pd(OAc) 2THF, reflux
6Cl
N N
1,10-phenanthroline 4
N
NN
NPdCl
Cl
NaBH 3CN
7
N N
8
BF4
N N
9
BF4
H
H
H
H
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Organometallic and Coordination Chemistry
Georgii Nikonov, Brock University, [email protected]
Background Transition metal (TM) complexes substituted by main group element (MGE) ligands, i.e.
LnM-ERk, often exhibit unusual metal-ligand and ligand-ligand bonding; There is a continuing interest in complexes with multiple metal-ligand bonds (silylenes,
phosphinidenes, borylenes etc) and in coordination of multiple E=E bonds to metals(complexes of disilenes, silenes, silaimines, diphosphenes etc);
Much of current research is focused on studying nonclassical interligand interactions.Research Goals To develop the chemistry of transition metal hydrides in new ligand environments; Synthesis, structure and reactivity of TM hydrides and MGE complexes; Study of nonclassical interligand interactions.Methodology New synthetic strategies to MGE and hydride complexes:
reactions of MGE halides with hydrides; selective functionalization of E-H bonds in complexes; E-E coupling reactions on TM complexes;
X-ray and neutron diffraction, NMR, IR, EPR, DFT calculations.
Results Pioneering research on Interligand Hypervalent Interactions New types of Si-H... M agostic complexes New approaches to diphosphene complexes One of the first -complexes of the Si-Si bondSignificance/Impact New synthetic methodologies New insight into the nature of M-L
and L-L bonding
PMe 3M
PMe3
HSiClRR'
RNM = Nb or Ta
+
HNb
HNR 2
R 2 = HBut, Et 2
SiMe 2I
SiMe 2I
l b id O i / i l l
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Novel Hybrid Organic/Inorganic MolecularMaterials
Melanie Pilkington, Brock University, [email protected]
Background:Inorganic crystal engineering.The preparation of magnetic, electronic and optical
materials from molecular building blocks.Results:
Synthesis and characterisation of newtetrathiafulvalene (TTF) building blocks.
Synthetic strategies for the preparation of functionalised phthalocyanines (Pcs).
Synthesis, characterisation and study of molecule-based magnetic materials e.g. high spin clusters, 3-Dnetworks, 1-D coordination polymers and spin-crossover compounds.
Scientific Uniqueness:Exploiting the use of metal binding sites as the key
element for the construction of dual property hybridmaterials.
Target the synergy between the properties of theinorganic and organic components in each system toassemble new materials.
Impact and Advantages:Dual property materials withsynergistic properties.
Development of new electronic,optical and/or magnetic devicesthat will be the cornerstones of new technology.
A New TTF Derivative with FourPyridine Binding Sites
A Novel Fully Conjugated PhenanthrolineAppended Phthalocyanine.
A High Spin (S = 51/2) [Mn II9Mo V6]Molecular Cluster
A Three-Dimensional Bimetallic Network[Nb IV{ CN)4Mn II(H2O)2}2]2H2O1-D Magnetic Coordination Polymer
N l A h F d l P bl i
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Novel Approaches to Fundamental Problems inComputational Chemistry and Physics
Stuart M. Rothstein, Brock University, Chemistry & [email protected]
Background: Chemistry: the factors involved in the
interaction of biomolecules withthemselves, with DNA, and with solventare not well understood.
Physics: one can derive accurate resultsfrom quantum theory by takingexpectation values of operators over thetruly exact electron distribution, not justan approximate one, contaminated by atrial function
Results:Chemistry: Using sophisicated statistical
methods we developed computer codesto cluster quantum and classicalmolecular dynamics trajectories, and tovisualize the resulting clusters. Inapplicationsdone in collaboration with groups inGermany, Japan, and Brock, this approachprovided a local description of proteinfolding, of non-bonded interactions inbiological systems(figure), and of high-frequency motions inproteins, associated with their biologicalfunctioning.
Human a rol Transfer Protein
Results: Physics: quantum Monte Carlo
methods can sample theunknown exact wavefunction.We recently discovered how tosample the unknown exactprobability density as well.
We are applying this methodology
to calculate very accurate estimatesof polarizabilities of chemicalsystems.
Scientific Uniqueness:Our research has a strong
interdiscipinary flair, drawingon computational andtheoretical chemistry andphysics, high-performancecomputing and mathematicsto tackle fundamental problems.
Impact and Advantages: Chemistry: we extract the signal
from the noise in biomolecularsimulation data better thanstandard approaches, and ourvisualizations provide a novel,
CRP-cAMP-DNA complex.
much-needed local view of bio-molecular interactions.
Impact and Advantages: Physics: quantum Monte Carlo
is the most promising approachto ab initio electronic structure of large molecules.
Group websit e:http://www.brocku.ca/chemistry
/faculty/Rothstein
S d F i f Ph h i P i
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Structure and Function of Photosynthetic ProteinsElectron Spin Resonance Spectroscopy
Art van der Est, Brock University, Chemistry & [email protected]
O(D3C)(CD3)
HOD
D
Plight
P+A1- P+FX-
Photosynthesis
Photosystem IElectron spin resonance signals
from photosystem I
Goals:Better understanding of solar energy
conversion in photosyntheticorganisms
Results :Determination of electron transfer rates
in Photosystem I using electron spinresonance
Studies of site directed mutants todetermined the pathway of electrontransfer.
Computer modelling dynamics (see Dr.Gordon)
Scientific Advances:Development of spin polarization as
effective tool for studying electrontransfer.
Impact :Beginning to unravel the basic
principles of efficient solar energyconversion
Strong international collaborations withscienctists working in this field
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Carbohydrates, Nucleic Acids, and Bioconjugates
Hongbin (Tony) Yan, Brock University, Chemistry and [email protected]
Background Oligonucleotide synthesis, siRNA synthesis Glycoconjugates and glycobiology Drug deliveryResearch Goals Understanding the chemistry, biochemistry,
and biology of nucleic acids, carbohydrates,and bioconjugates
Research Projects Synthesis of oligonucleotide phosphate phosphorothioate random chimeras Solid phase synthesis of oligoribonucleotides/siRNAs using the Cpep chemistry Novel siRNA analogues Chemical mimicry of bacterium Pseudomonas aeruginosa surface carbohydrate-binding
proteins carbohydrate interactionsSignificance Methodology for the synthesis of oligoribonucleotides on multi-gram scales Understanding lectin carbohydrate interactions Development of bioconjugates pertinent to human health
B
O
O
R1O
PO
NR2
O
N
OEt
Cl
NC
2'-Cpep ribonucleoside phosphoramidite
O
B'O
PO
X
O BO
O
O
oligonucleotide phosphate-
phosphorothioate chimeras
App lied Biosystem 3400 DNA Synthesizer
carbohydrate
Cationic lipid
Neutral lipid
Glycoliposome
O ili Ch i d h Ch i f
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Organosilicon Chemistry and the Chemistry of Silicone and Silicone-Modified Materials
Paul Zelisko, Brock University, [email protected]
Typically, dibutyltin dilaurate is employed as a catalyst tobring about the hydrolysis, and subsequent condensationof silicones to form cross-linked networks in the roomtemperature vulcanization (RTV) process. However,given the interest in silicones as biomaterials, the use of potentially toxic tin compounds as catalysts can be limitthe use of silicones in such an application.
The goal of this research are: (1) to investigate theinteraction(s) of silicon-based molecules with biologicalsystems; (2) to develop systems where enzymes can beused to perform chemistry at, or near, silicon in place of the more traditional, and somewhat more toxic, metal-based catalyst systems; and to (3) explore applicationssuch as biomaterials, drug delivery devices, sealants,coatings, and agriculture products to name but a few.
Si 1Si
2
OSi
3
OSi
2
Si 1OO
O
O
O
O
n
TES-PDMS
1
3
2
Spinning
side band
Cross-linking
0.0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1.0
0 2 4 6 8 10
R e
l a t i v e p r o p o r t i o n o
f 2 9 S i i n t e g r a
l o f
p h e n y l t r i m e t h o x y s i
l a n e
Time (hr)
enzyme
tin
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Biotechnology
www.brocku.ca/biotechnology/index.phtml
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Biotechnology Faculty
Chemistry and Biochemistry of Vitamin-E (Tocopherol),Mechanism of Lipid Transfer ProteinsJeffery Atkinson
HO
a -Tocopherol,phenolic lipophilic antioxidant
& membrane enzyme modulator
Biology and Molecular Genetics of Insect Pathogenic Fungi Michael [email protected]
Environmental Analytical Chemistry; Trace Element AnalysisIan BrindleDean, Faculty of Mathematics and Science
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Biotechnology Faculty
Neurite Outgrowth, Retinoids, and Limb RegenerationRobert [email protected]
Fungal GeneticsAlan [email protected]
Photosynthetic Energy ConversionDoug [email protected]
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Biotechnology Faculty
Computationally Directed Asymmetric CatalysisTravis [email protected]
Plant Cell Factories and Metabolic Engineering for Manufacturingof Natural ProductsVincenzo [email protected]
Plant Proteomics and Molecular Pathology Charles [email protected]
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Development of Bovine Adenoviruses into Helper-Independent Viral Vector(s) for Applications in Gene Therapy and Recombinant VaccineYousef [email protected]
Clean Manufacturing of Pharmaceuticals viaEnzymatic and Electrochemical MethodsTomas [email protected]
R R
OH
OH
toluenedioxygenas e
alkaloidssugarscyclitolsprostaglandinsterpenespolymersoligomers
organicchemistr y
R = alkyl, aryl, halogen
Biotechnology Faculty
Monte Carlo Simulations of Model Antibody Binding SitesHeather [email protected]
Antibody binding site:6 loops on -barrel framework
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Systematics and Ecology of Hematophagous InsectsFiona [email protected]
Volatile Acid Production During Icewine FermentationDebra [email protected]
Role of Oenological Variables on the Sensory & Chemical Properties of WineGary PickeringChair of Biological Science
Biotechnology Faculty
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Elucidation of Mutagenic Pathways that Corrupt Genetic InformationAdonis [email protected]
Cellular and Molecular Mechanisms Underlying Synaptic Plasticity in theNervous SystemGaynor [email protected]
Viticultural Practices and Their Influences Wine and Juice Quality Andrew [email protected]
Biotechnology Faculty
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Mitochondrial Function in Experimental Models of Health, Disease, and AgingJeff Stuart
Biotechnology Faculty
Structure and Function of Photosynthetic ProteinsElectron Spin Resonance Spectroscopy Art van der EstChair, Department of Chemistry [email protected]
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For more information visit us at:
www.brocku.ca/chemistrywww.brocku.ca/gradstudies
www.brocku.ca/biotechnology
Application forms for graduate studies:www.brocku.ca/gradstudies/forms/
Or contact Prof. Stuart Rothstein at:[email protected]