CIC Award Lectures
Sponsored by the Chemical Institute of Canada
Linda Nazar, O.C.
University of Waterloo
Friday June 7, 08:00 - 08:50, Room 200A
Abstract: Electrochemical Energy Storage For A Sustainable Energy Future
The widespread integration of renewable, intermittent energy sources such as wind or solar is dependent upon the development of efficient large-scale energy storage systems for load-levelling the electric grid. Similarly, the acceptance of electric vehicles hinges on the availability of intermediate scale, safe, low-cost energy storage batteries that can provide long driving ranges. In this context, it is widely acknowledged that traditional Li-ion batteries are starting to approach their limits. This talk will present a perspective on the challenges, and opportunities for future strategies for electrochemical energy storage. The topics will encompass promising new developments in Li metal batteries, solid state batteries, holistic approaches towards electrolytes for Li-sulfur cells, and advances in Li-oxygen batteries that double the cell capacity and provide close-to-theoretical reversible electron transfer. Such step-changes require tailor-designed materials for the electrodes, and new electrolyte strategies. These topics will be the subject of the presentation along with our unfolding new understanding of the underlying chemistries.
CIC Award for Chemistry Education
Sponsored by the CIC Chemical Education Fund
W. Stephen McNeil
University of British Columbia at Okanagan
Thursday June 6, 11:20 - 12:00, Room 203
Abstract: What’s Next? The Ongoing Impacts of CSC Chemistry Education Symposia on Scholarly Teaching, Curriculum Reform, and Educational Research
My professional career has entered its third decade, with most of that time spent at a small but rapidly-growing campus of a research-intensive university. During this period I have developed my abilities as a chemistry educator, transitioned my research program from organometallic chemistry to chemistry education, and undertaken significant work on undergraduate curriculum reform, including an ongoing multi-year project and research study to develop, implement, and assess a dramatic revision to the content and delivery of our general chemistry courses. This evolution of my career activities has paralleled – and has been strongly influenced and directed by – an increase in the quality of scholarship and research discussed at CSC (now CCCE) Chemistry Education symposia. These symposia have been regular sources of inspiration and ideas that have supported, refined, or wholly redirected my own teaching and research practice. This presentation will recall some of the most significant presentations, interactions, and discussions at Chemistry Education Division symposia that have inspired and influenced me over the last 12 years, and will describe their direct impacts on my own educational and education research activities. Each meeting, multiple ideas discussed at Chemistry Education symposia change both the conversation among Canada’s Chemistry Education community and my own plans for teaching and research in the following year. So, what’s next? You tell me!
Environment Division Research and Development Dima Award
Sponsored by Dima Technology Inc.
Parisa Angéline Ariya
Thursday June 6, 09:00 - 09:40, Room 2104B
Abstract: Urban Air Quality in the Age of Emerging Contaminants
Cities are the hot spots for the emission of green house gases (GHG) and airborne particles (aerosols). Indeed, it has been estimated that 50-80% of all global GHGs and aerosols are produced in urban regions.There has been increasingly evidence that the existence of snow and ice surfaces, in combination with cold-temperatures alter air quality. Indeed, snow and ice surfaces have been shown to be effective surfaces for photo(bio) physicochemical processes. These surfaces add to the complexity of heterogeneous chemistry in atmosphere in cold-urban regions. Airborne particles, or aerosols, have been shown to have severe implications on air pollution and on global climate change, as they absorb solar radiation and can alter cloud properties. As such, the International Panel on Climate Change (IPCC) has thereby singled out aerosols and aerosol-cloud interactions as one of the most uncertain areas of research in climate change. Interesting the World Health Organization (WHO), identifies aerosols, particularly airborne nanoparticles the major area of research, and a dominant source of premature death in our planet. Indeed, WHO has estimated that c.a. 8 millions premature deaths per year is linked to air pollution. Interestingly the challenging physicochemical processes, such as size, composition, surface properties, hygroscopicity, photochemical reactions, contact angle, etc., which are significant in climate change research are also those in health studies. Our lab addresses several of these identified challenges by IPCC and WHO by pioneering laboratory, field and modeling approach. We also develop energy neutral sustainable technology based on airborne particles, for pollution remediation and as smart sensors. We will herein discuss selected examples of our field, laboratory and modeling research on aerosol-cloud interaction processes in a cold-urban climate center, Montreal over the last decade, and evaluate their impact on remote sites such as the Arctic. We focusing on aerosols (including nanoparticles and bio-organic particles), as well as emerging contaminants focusing on airborne metals (including mercury and various emerging metals), organic aerosols (including bioaerosols) and anthropogenically produced airborne nanomaterials. We demonstrate that in cold-regions, there are additional complex processes, to the already known photochemical processes. We will discuss the potential of such reactions and their impact known processes such as atmospheric oxidation, ice nucleation and aerosol-cloud interactions, and will present future research directions, including sustainable technology, to address open questions in cold-climate air quality research.
Macromolecular Science and Engineering Award
Sponsored by NOVA Chemicals Corporation
Friday June 7, 13:20 - 14:00, Room 202
Abstract: Azo-Dye-Containing Soft Polymers for Optical Control at the Bio Interface
Developing new materials for two-way communication at the bio-interface represents an emerging interdisciplinary research challenge, and brain-machine interfaces in particular hold exciting promise, with recent breakthroughs achieved from various labs around the world towards localized neuro-sensing and signaling. Key to many of these collaborative interface projects is developing new materials which are compatible with biological tissue, and sensitive to fast and subtle signals, yet can also interface with traditional technologies for readout and interpretation. This can be achieved by using light as opposed to electrical signals, and in using softer bio-compatible materials for implants in place of hard metal electrodes. At McGill Chemistry, in collaboration with Montreal’s Neurological Hospital, we have designed polymers based on molecular azobenzene opto-switches as a potential direct interface between living cells and optical technologies. Inspired by the natural rhodopsin/retinal photo-switch that enables vision, these azo polymers respond mechanically when irradiated by changing shape, size, and orientation, to enable visible light to be converted to mechanical work, and bio-triggering. When applied as bio-coatings, reversible changes in surface energy and stiffness are also inducible as a result, for a variety of reversible surface switching applications via light, which we have demonstrated to be able to control and guide adjacent cells. The mechanism for this next-generation optical signaling lies with the ability to photo-orient the azo groups on the surface of the coating, and we will show recent characterization of this photo-alignment effect, completely underwater in a wet biological environment. Tuning the materials and surfaces to match various cells and tissues can be achieved via multi-layering of host polyelectrolytes, where relevant properties can be fine-tuned with aqueous deposition parameters. High throughput screening of surface properties can be achieved with multi-dimensional combinatorial surfaces, where the equivalent of many hundreds or thousands of discrete surface physico-chemical properties can be combined on a single well plate coating for efficient testing. We will also present here recent work of incorporating azobenzene into silk scaffolds, which still retain the ability to be photo-switched and photo-patterned in 2D and 3D, yet provide improved bio-compatibility over traditional artificial synthetic polymers.
Sponsored by the Chemical Institute of Canada
Cathleen Crudden, FCIC
Wednesday June 5, 08:00 - 08:50, Room 200C
Abstract: Learn, listen, lead: The importance of being involved in your community
In this presentation, I will discuss my vision for becoming involved in society. I will include the challenges that taking a leadership role brings, counterbalanced with the advantages that accrue.
CGCEN Award Lecture
Canadian Green Chemistry and Engineering Network Award (Individual)
Sponsored by GreenCentre Canada
Francesca Kerton M
Memorial University of Newfoundland
Tuesday June 4, 13:20 - 14:00, Room 206B
Abstract: Materials and molecules from carbon dioxide and biomass
We have been investigating catalytic reactions of epoxides and carbon dioxide to produce cyclic and polymeric organic carbonates for several years. The rate of ring-opening of the epoxide can be critical, as polyethers will form if this is more rapid than the carbon dioxide insertion step. Reaction pathways can vary not only with the catalyst used but also with process conditions. We have obtained mechanistic information via several methods including kinetic studies using in situ IR spectroscopy and stoichiometric reactions. After observing an intriguing color change when using iron catalysts, we have obtained evidence for an epoxide deoxygenation step occurring during these reactions. Deoxygenation of epoxides is an overlooked reaction and should be considered when investigating catalysts in these reactions. We will present our most recent results using iron amino-phenolate complexes in these reactions. Our group has recently begun studying the reactivity of arylborane catalysts in this reaction, and related tandem catalytic processes (e.g. to prepare functional polycarbonates and terpolymers). BPh3 and B(C6F5)3 can be used, in the presence of a suitable co-catalyst or as a pre-formed Lewis acid/base adducts, to prepare either the cyclic product or polycarbonate. Selectivity towards cyclic or polymer products is dependent on the substrate used. Lower activity was observed using B(C6F5)3 due to its greater Lewis acidity. Kinetic studies of this ‘metal-free’ reaction reveal a process that is first order in all reagents with the surprising exception of carbon dioxide, where an inverse dependence was discovered. Mechanistic studies on the use of aluminum amino-phenolate complexes in these reactions will also be presented. With aluminum, our group has focused on determining the role that ligand design and metal nuclearity can play in controlling these reactions and increasing reactivity and selectivity. In more applied research, we have studied the use of oxidized biochar (a renewable material) as a heterogeneous catalyst in these reactions. We have also used fish oil obtained from the discard stream in fish processing plants to prepare new bio-derived non-isocyanate polyurethanes. Epoxidized fish oil can be made using hydrogen peroxide and catalytic amounts of formic or acetic acid. The epoxidized fish oil is then reacted with carbon dioxide and finally crosslinked using an amine.
CSC Award Lectures
Alfred Bader Award
Sponsored by the CSC Organic Chemistry Division
Todd Lowary University of Alberta
Thursday June 6, 13:20 - 14:00, Room 306B
Abstract: Synthesis of Complex Microbial Glycan Probes
Synthetic glycoconjugates are essential biological probes. This seminar will describe ongoing investigations focused on synthesizing three classes of complex glycans: 1) fragments of capsular polysaccharides from Campylobacter jejuni, an important food borne pathogen; 2) N-linked glycans from chlorella viruses; and 3) glycosylphosphoprenols that are intermediates in the assembly of lipopolysaccharide in gram-negative bacteria.
Award for Research Excellence in Materials Chemistry
Sponsored by the CIC Materials Chemistry Division
Wednesday June 5, 13:20 - 14:00, Room 306A
Abstract: Metal-organic frameworks: from mechanochemistry to mineralsemistry
Metal-organic frameworks (MOFs) have emerged as one of the most exciting and versatile classes of modern materials, combining microporosity with a wide range of functional properties. This lecture will outline how our focus on developing more efficient, cleaner and environmentally-friendly routes to MOFs has led to several new synthetic strategies, based on solvent-free mechanochemistry, geochemically-inspired low-energy accelerated aging and, most recently, MOF assembly in supercritical carbon dioxide. These developments have also been accompanied by advances in fundamental understanding of not only different routes for MOF synthesis, but also of the geological role of MOFs as minerals, and of factors that relate thermodynamic stability of MOFs to their topology and even fine details of chemical structure. Notably, the interest in thermodynamics of MOFs has led to a deeper understanding of the energetic properties of conventional MOFs and, with it, the development of designs for hypergolic MOFs - a new class of materials with potential applications as cleaner and safer alternatives to popular, but highly dangerous hydrazine-based fuels used in aerospace applications.
Bernard Belleau Award
Sponsored by Paraza Pharma, Inc.
University of British Columbia
Tuesday June 4, 14:40 - 15:20, Room 302A
Abstract: Total Synthesis of Alpha-amanitin: Lessons for Natural Product Inspired Peptides
Alpha-amanitin is a classic natural product was first isolated 80 years ago1 from the notorious death-cap mushroom, A. phalloides, which, since Roman times, has been an agent of murder and suicide. Alpha-amanitin, a potent, orally available, highly selective allosteric inhibitor of RNA polymerase II (Pol II), has been featured in thousands of publications, most notably: x-ray2-4 and NMR total structure elucidation5,6, affinity chromatography for the purification of RNA Pol II7, co-crystallization with RNA Pol II8, recent cryo-EM studies9, and as a promising toxic payload for antibody-drug conjugates10. Its bicyclic octapeptide structure contains two key oxidized amino acids: trans-4-hydroxy-proline (Hyp) and notably (2S,3R,4R)-4,5-dihydroxy-isoleucine (DHIle). In addition, a crosslink comprising 6-hydroxy-tryptathionine-(R)-sulfoxide is unique among natural products. The assembly of these key structural motifs has represented a long-standing synthetic challenge in total synthesis. By addressing a delicate three-fold oxidation of tryptophan to deliver the key 6-hydroxy-tryptathionine-(R)-sulfoxide along with the first enantioselective DHIle, we sealed the first total synthesis of amanitin in the synthetic record11 (at right). This work now provides access to derivatives to probe critical structure-activity relationships as well as a means of accessing scalable quantities of the toxin. Hence, we have applied aspects of this methodology to the synthesis of a prototypical phalloidin library as well as other monocyclic peptides of clinical interest12. The underlying methods that provided the synthesis of this venerated toxin along with other medicinally important peptides will be discussed
Biological and Medicinal Chemistry Lectureship Award
Sponsored by the Biological/Medicinal Chemistry Division and the Organic Chemistry Division
Robert Britton,Simon Fraser University
Friday June 4, 13:20 - 14:00, Room 206B
Abstract: Mesoporous Silicon for CO2 Reduction: Is the Reaction Catalytic or Stoichiometric?
Functionalization of drug leads with mono-, di- or trilfuoroalkyl groups provides unique opportunities to modulate pKa, influence potency and membrane permeability, attenuate drug metabolism and generate 18F-labelled analogues to support positron emission tomography (PET) imaging studies. While advances in the scope and use of electrophilic and nucleophilic fluorination reagents have enabled access to a wide range of alkyl fluorides, the direct fluorination of unactivated C(sp3)–H bonds and heterobenzylic C–H bonds still presents challenges. Here, our efforts directed towards the development of new and robust fluorination reactions will be presented. Specifically, the development of a photocatalytic C-H fluorination reaction and its use in the direct and site-selective fluorination of amino acids and peptides will be presented in the context of radiotracer discovery for PET imaging. In addition, recent efforts to effect site-selective fluorination of heterobenzylic C-H bonds and dethiofluorination of thionoesters will be discussed. Collectively, this suite of reactions provides new opportunities for the late-stage functionalization of drug leads and radiotracer discovery.
Canadian Journal of Chemistry Best Paper Award
Sponsored by the Canadian Journal of Chemistry and Canadian Science Publishing (CSP)"
Tuesday June 4, 13:20 - 14:00, Room 206A
Abstract: Mesoporous Silicon for CO2 Reduction: Is the Reaction Catalytic or Stoichiometric?
Mesoporous silicon (mp-Si) has been extensively explored as an optical material, drug delivery vehicle, sensor, gas storage medium, anode material for Li-ion batteries, and in other energy conversion systems. The utility of mp-Si is highly dependent on the surface area, crystallinity, morphology, and pore volume, which are often dictated by the synthetic methods used to prepare them. Magnesiothermic reduction has gained significant attention as it allows for straightforward synthesis of mp-Si using inexpensive precursors such as glass, sand, sol-gel polymers, and biomaterials. Despite its widespread utility, the effect of reaction conditions on the physical properties of the mp-Si formed during the magnesiothermic reduction has not been mapped. This presentation will highlight optimized magnesiothermic reduction conditions to prepare high surface area and crystalline mp-Si nanoparticles. Prepared mp-Si was further investigated for CO2 reduction under illumination and dark conditions. The effect of light, temperature, and pressure on CO2 conversion using mp-Si nanoparticles is also highlighted.
Canadian Light Source TK Sham Award in Materials Chemistry
Sponsored by Canadian Light Source Inc., the Materials Chemistry Division and Western University, Department of Chemistry
J.C. (Tito) Scaiano, O.C. FCIC
University of Ottawa
Wednesday June 5, 15:40 - 16:20, Room 306A
Abstract: Design of Heterogeneous Photocatalysts for Free Radical Generation and for Hydrogen Production: Just a Game of Free Energy Management?
The cleavage of C-H bonds in molecules such as tetrahydrofuran, toluene and acetonitrile presents different challenges as many free radicals are electrophilic. Thus, THF and toluene are ‘willing’ H-donors, but acetonitrile is not. The photochemically generated hole in some semiconductors can be powerful electrophiles, where even reluctant acetonitrile is prepared to donate hydrogen to produce the •CH2CN radical. This reactivity can be exploited to promote free radical reactions or to generate fuels such as hydrogen. Among common semiconductors TiO2 has been the subject of many studies and the ease with which it can be decorated with metal and metal oxide nanostructures has converted it into an affordable tunable material. In fact, examples of free radical or hydrogen generation, and work on water remediation can all be viewed as directed storage or utilization of free energy available following light absorption. Viewing these problems, from carbon materials to semiconductors and beyond as mechanisms to create versatility and time for free energy utilization provides a framework to understand and guide the development of new materials. This presentation will concentrate of the development of novel materials that can perform as excellent photocatalysts, but where separation and reutilization are part of the design of the materials and thus glass wool, TiO2 fibres and hybrid cotton-like materials are viewed as the desirable photocatalysts of the future.
CCUCC Chemistry Doctoral Award
Sponsored by the Canadian Council of University Chemistry Chairs (CCUCC)
Soren K. Mellerup
Institut fűr Anorganische Chemie, Julius-Maximillans- Universität Wűrzburg
(For research carried out at Queen’s University under advisor Suning Wang)
Thursday June 6, 13:20 - 14:00, Room 207
Abstract: Boron Shines Above the Rest: Harnessing Asymmetry in Photoresponsive Boron Systems for New Reactivities and Next-Generation Smart Materials
Boron-containing π-systems have long been known to possess interesting and unique properties compared to their all-carbon analogues, with the photochromic behaviour of four-coordinated N,C-chelate oragnoborates being a shining example (A; Figure 1). Despite rapid progress in this field over the past ten years, only the effects of different π-conjugated backbones have been well documented, with the impact of the aryl substituents being virtually unknown. This was primarily due to synthetic challenges associated with preparing the necessary prochiral organoboranes, which precluded the implementation of such systems as next-generation smart materials. Very recently, we have demonstrated the significance of the aryl groups on boron by developing synthetic methodologies for the preparation of unsymmetric (chiral) derivatives B. This presentation will provide an overview of our recent efforts to understand and exploit the underlying excited-state processes within this class of compounds. Emphasis will be placed on newly discovered photochemical reactivites such as heteroaromatic C–X (X = S, O) bond activation and chiral, photochromic boron systems with completely selective photoswitching at a single site. The implications and utility of these findings will also be discussed, as well as the bright future for organoboron photoresponsive materials.
Clara Benson Award
Sponsored by the Canadian Council of University Chemistry Chairs (CCUCC)
Thursday June 6, 13:20 - 14:00, Room 2103
Abstract: The ever-expanding capabilities of inductively coupled plasma spectrometry
The argon inductively coupled plasma (ICP) is widely used for multi-elemental analysis in optical emission spectrometry (OES) and mass spectrometry (MS). Whereas ICPMS provides sub-ppt detection limits for many elements, ICPOES is inherently more robust because emitted light is passively measured whereas ions are physically extracted from the plasma in ICPMS. However, using electrothermal vaporization (ETV) for sample introduction into the ICP significantly improves the detection limits of ICPOES while enabling the direct analysis of 3-13 mg solid sample. During this presentation, some examples of important areas of application of ICPMS and ETV-ICPOES will be discussed. The high sensitivity of ICPMS enables the measurement of the mass of individual nanoparticles suspended in solution, which can then be converted into a size if the shape and density of each particle are known. It also enables real-time measurement of bio-accessibility, which allows the realistic risk assessment of toxic elements in food and can provide isotopic information that is blurred with conventional batch methods. Forensic analysis is an example of an area where ETV-ICPOES can prove invaluable. In particular, because men and women excrete different elements in different proportions when they sweat, which are incorporated in head hair, gender can be inferred from the multi-elemental analysis of head hair without root by ETV-ICPOES, which is not possible with deoxyribonucleic acid (DNA) analysis. This can help elucidate history, as in the case of a pocket watch with a chain of hair given by the last Tsar of Russia, where the cut (and thus rootless) hair came from the Tsar or his wife. The multi-elemental analysis of solder can similarly be used to identify the type of solder and even the type of iron used to make an improvised explosive device.
E.W.R. Steacie Award
Sponsored by the E.W.R. Steacie Endowment Fund, supported by the CSC Board and some Divisions of the CSC and CIC
University of Toronto
Wednesday June 5, 13:20 - 14:00, Room 200B
Abstract: Advances In Main Group Catalysis
We are interested in developing reactions of main group systems with strong bonds. These efforts have led to the discovery of a series of main group Lewis acids that are capable of stoichiometric and catalytic activation of C-F bonds, providing highly selective protocols for C(sp2)-C(sp3) and C(sp3)-C(sp3) couplings that are complementary to traditional metal-based protocols for cross coupling. The further potential of these and related main group reagents in synthetic and catalytic chemistry is considered.
Fred Beamish Award
Sponsored by the CIC Analytical Chemistry Division
Jennifer I-Ling Chen
Unable to attend conference
John C. Polyani Award
Sponsored by the Physical, Theoretical and Computational Chemistry Division, University of Toronto Department of Chemistry and Xerox Canada
University of Alberta
Wednesday June 5, 13:20 - 14:00, Room 2104A
Abstract: Spectroscopic and ab initio Studies of Complexes and Clusters: From Pure Dispersion to Hydrogen-Bond Dominated Interactions
Weak, intermolecular interactions play pivotal roles in a range of areas, and determine, for example, properties of many materials, structures of proteins and their interactions in living systems, and aggregation of molecules to form atmospheric aerosols. We study these interactions through spectroscopic investigations of complexes and clusters formed in a molecular expansion, with support from ab initio calculations. In this presentation I will describe the studies of several molecular complexes and clusters, which range from dispersion-dominated to purely hydrogen bonded systems. Examples will include small to medium-sized helium atom clusters doped with linear and asymmetric top molecules, which shed light on the evolution of superfluidity at the microscopic scale; a naphthol dimer, where we observe competition between hydrogen bonding and π- π stacking; and a complex between formic acid and hydrogen peroxide, whose internal dynamics carries signatures of the transient chirality of H2O2.
Keith Fagnou Award
Sponsored by the University of Ottawa and the Organic Chemistry Division
Tuesday June 5, 13:20 - 14:00, Room 306B
Abstract: Inspired by Nature - Studying Oxidation at the Feet of the Master Aerobic oxidation is an inevitable consequence of life on earth. It creates an evolutionary pressure to utilize molecular oxygen (O2) without combustion, which has led to a beautiful array of biosynthetic adaptations. Many of these create molecules or materials of exceptional complexity at the sole expense of consuming O2 and creating water (H2O). A more efficient blueprint for the construction of function at the molecular level is hard to find. Inspired by nature’s use of O2, our group has studied biosynthetic aerobic oxidations catalyzed by metalloenzymes. By carefully coordinating transition metals, metalloenzymes selectively activate O2 for use as an acceptor of hydrogen (oxidase) or as a reagent for atom transfer (oxygenase). In certain cases, we have found that surprisingly simple reagent combinations recreate enzyme-like catalytic activity under conditions that are suitable for complex molecule synthesis. This lecture will draw upon our recent studies of phenylpropanoid metabolism in plants and melanin biosynthesis in mammals to discuss opportunities and challenges facing the increased use of O2 in complex molecule synthesis.
Keith Laidler Award
Sponsored by the Physical, Theoretical and Computational Chemistry Division
University of Waterloo
Thursday June 5, 13:20 - 14:00, Room 206B
Abstract: Correlated Degrees of Freedom in Reduced Dimensions: Emergence of Multifunctional and Quantum Materials
The prospect of the coexistence and mutual control of different properties of materials (often referred to as the degrees of freedom) has a significant scientific and technological importance. Simultaneous control of multiple properties in nanoscale materials, which are often considered to be mutually exclusive, could allow for the development of new quantum technologies, unconventional approaches to lighting and catalysis, and greener, more sustainable means of meeting the global energy needs. In this talk I will outline some of our research work focused on understanding the fundamental principles governing the coexistence of and interactions between different degrees of freedom in solid-state materials of reduced dimensions. I will particularly focus on our recent discovery of carrier polarization in degenerately-doped semiconductor nanocrystals, enabled by non-resonant plasmon-exciton coupling in an external magnetic field. Our approach combines complex magneto-optical spectroscopic measurements (e.g., magnetic circular dichroism), structural characterization, and theoretical simulations to quantitatively describe structure-property and property-property correlations in plasmonic semiconductor nanostructures. Possible application of this class of materials and the general role of quasiparticle (plasmon, exciton, phonon, magnon, etc.) interactions in designing new multifunctional and quantum nanomaterials will also be discussed.
Melanie O'Neill Young Investigator Award in Biological Chemistry
Sponsored by the Biological and Medicinal Chemistry Division and Simon Fraser University
University of Ottawa
Thursday, June 6, 11:20 - 12:00, Room 303A
Abstract: Rational Design of Protein Energy Landscapes
Proteins have found widespread application in research, industry, and medicine because they can mediate complex molecular processes with extreme precision and efficiency. Even so, continued engineering of proteins with tailored functions is essential to enable novel biotechnological applications. Computational protein design (CPD) has enjoyed considerable success in creating protein sequences that stably adopt a single targeted structure. However, attempts to use these methods to generate proteins that can carry out specific functions have mostly failed to match the efficiencies that are found in nature. This is partly due to the fact that most CPD methods evaluate sequence energies in the context of a single structure even though protein function is dictated by the energetic contributions of many conformational states. To increase the accuracy of CPD predictions and thereby design more efficient proteins, we are developing multistate CPD methods that can evaluate sequences in the context of any number of protein conformational states, allowing energy landscapes to be engineered for desired functions. I will show how these methods can be used to design a specific mode of conformational exchange into a stable globular fold, and modulate the conformational equilibrium of an enzyme for enhanced activity with a non-native substrate.
Ricardo Aroca Award
Sponsored by the University of Windsor
Thursday June 6, 13:20 - 14:00, Room 2104B
Abstract: Advances in mass spectrometry for molecular characterization of oil sands naphthenic acids and process chemicals in environmental samples
The mass spectrometry analysis of industrial process chemicals, sulfolane and alkanolamines in wetlands is reviewed, along with advances in ultrahigh resolution mass spectrometry of oil sands naphthenic acids. Focus is given to treatment of recalcitrant naphthenic acids in tailing pond waters and contaminated soils using green technologies. Likewise, developments of high resolution Orbitrap mass spectrometry methods at Environment and Climate Canada are described for source attribution. The analytical developments are applied to show the utility of wetland plants to sequester oil sands naphthenic acids and provide novel techniques for environmental forensics. The advancements in molecular characterization led to the first application of high resolution mass spectrometry (Fourier transform ion-cyclotron resonance; and Orbitrap mass spectrometry) for elucidation of toxic mono-and dicarboxylic naphthenic acids in oil sands environmental samples. Key findings reveal that oil sands naphthenic acids are not limited to saturated structures, but contain a diverse range of components, many of which contain S, N, heteratomic species and aromatic species. Further developments of mass spectrometry methods for industrial process chemicals show for the first time that the completely water-miscible chemical, sulfolane, can translocate to upper portions of cattails at natural wetland sites in the Canadian environment. Likewise, for the first time plant mediated changes of complex mixtures of alkanolamines were revealed based on the coupling of ion chromatography mass spectrometry and ultrahigh resolution mass spectrometry. The developments in mass spectrometry for molecular characterization of oil sands naphthenic acids and process chemicals in environmental samples, in turn support the development of soil and water quality guidelines for protection of Canadian aquatic environments.
Rio Tinto Award
Sponsored by Rio Tinto
University of Calgary
Friday June 7, 13:20 - 14:00, Room 302A
Abstract: Bridging the Fundamental to Applied to Commercial in Metal-Organic Framework Research
My group’s research the past two decades has focussed on metal sulfonate, metal phosphonate and hydrogen-bonded coordination solids. Within these domains of metal-organic framework (MOF) research, we find a continual challenge to balance three properties: porosity, crystallinity and stability. While MOFs are notable for balancing these three desirable features, oftentimes, for the highest levels of stability, and hence stronger bonding, keeping solids ordered is a challenge. The group’s research has mainly targeted applications in gas separations and proton conduction but always beginning at a very fundamental level of materials discovery. Rather than provide a retrospective of the group’s research, this presentation will pick a few key past results and how they are enabling ongoing and future research. One MOF from the group has been patented/licensed and the talk will also touch on taking a MOF from lab scale through to commercial efforts.
R. U. Lemieux Award
Sponsored by Gilead Alberta ULC
Andrei K. Yudin
University of Toronto
Thursday June 6, 13:20 - 14:00, Room 306A
Abstract: Dominant Rotors
This lecture will describe my lab’s emerging interest in non-equilibrium systems. I will use macrocycles as a way to showcase functionally rich molecules that suffer from a poor understanding of conformational preferences. The emerging evidence suggests that a “butterfly effect” operates in large rings. It describes situations where a small change at a given position of a macrocycle results in disproportional consequences at distal position(s). Until recently, the available data has not translated into what matters most – a metric that describes the response of a given system to perturbation. To tackle this issue, we have implemented the concept of the dominant rotor, which corresponds to the bond that has the highest barrier to rotation. This simple approach has allowed us to evaluate response factors in a wide range of rings and led to the creation of two-well systems with controlled conformational behavior. To reach our objectives, we are designing amino acids and other building blocks that offer varying degrees of control over rotors. The most exciting outcome of this work is our capability to detect, study, and isolate conformational isomers in the 1-10 kcal/mol energy range. Our work underscores that operations away from equilibrium offer a fascinating possibility to control complex molecules.
Strem Chemicals Award for Pure or Applied Inorganic Chemistry
Sponsored by Strem Chemicals, Inc.
Simon Fraser University
Tuesday June 5, 13:20 - 14:00, Room 207
Abstract: Advances in Ligand Design for Bioinorganic Chemistry Applications
The interaction between metal ions, ligands, and biomolecules play a fundamental role in bioinorganic chemistry, from metalloenzymes to medicine. In addition to balancing charge, ligands can tune stability and associated reactivity via diverse interaction pathways and redox activation. Recent developments show that ligands serving as electron reservoirs offer opportunities to expand catalysis, and we are currently investigating the spectroscopic signatures of ligand radical systems to better understand the associated electronic structure and reactivity pathways. The first part of this talk will discuss our recent results exploring how ligand design can influence radical localization and reactivity in metal-phenoxide systems. The second part of the talk will focus on the development of multifunctional ligands that target protein misfolding and aggregation in neurodegenerative disease and cancer. We are targeting the amyloid-beta (Ab) peptide in Alzheimer’s disease, designing molecules to inhibit Ab aggregation and formation of toxic reactive oxygen species (ROS) associated with dysregulated metal ions. We are also investigating the tumour suppressor protein p53. In over 50% of cancers, mutations render this protein inactive leading to loss or alteration of Zn-binding at the core site and aggregation. We are developing multifunctional molecules that act as Zn metallochaperones, modulate mutant p53 aggregation, and rescue protein function.
Tom Ziegler Award
Sponsored by Software for Chemistry & Materials B.V.
University of Toronto
Thursday June 6, 09:00 - 09:40, Room 2104A
Abstract: A Role of Topological Phases in Quantum Molecular Dynamics
Dynamical consideration that goes beyond the common Born−Oppenheimer approximation (BOA) becomes necessary when energy differences between electronic potential energy surfaces become small or vanish. One of the typical scenarios of the BOA breakdown in molecules beyond diatomics is a conical intersection (CI) of electronic potential energy surfaces. CIs provide an efficient mechanism for radiationless electronic transitions: acting as “funnels” for the nuclear wave function, they enable rapid conversion of the excessive electronic energy into the nuclear motion. In addition, CIs introduce nontrivial topological or Berry phases for both electronic and nuclear wave functions. These phases manifest themselves in change of the wave function signs if one considers an evolution of the system around the CI. This sign change is independent of the shape of the encircling contour and thus has a topological character. How these extra phases affect nonadiabatic dynamics is the main question that is addressed in this lecture. I start by considering the simplest model providing the CI topology: two-dimensional two-state linear vibronic coupling model. Selecting this model instead of a real molecule has the advantage that various dynamical regimes can be easily modeled in the model by varying parameters, whereas any fixed molecule provides the system specific behavior that may not be very illustrative. After demonstrating when topological phase effects are important and how they modify the dynamics for two sets of initial conditions (starting from the ground and excited electronic states), we give examples of molecular systems where the described topological phase effects are crucial for adequate description of nonadiabatic dynamics. Understanding an extent of changes introduced by the topological phase in chemical dynamics poses a problem of capturing its effects by approximate methods of simulating nonadiabatic dynamics that can go beyond simple models. I assess the performance of both fully quantum (wave packet dynamics) and quantum-classical (surface-hopping, Ehrenfest, and quantum-classical Liouville equation) approaches in various cases where topological phase effects are important. It has been identified that the key to success in approximate methods is a method organization that prevents the quantum nuclear kinetic energy operator to act directly on adiabatic electronic wave functions.
W. A. E. McBryde Medal
Sponsored by AB Sciex
Université de Montréal
Thursday June 6, 14:40 - 15:20, Room 2102AB
Abstract: Nanoplasmonic sensors for environmental and biological monitoring
This presentation will provide an overview of our research activities in plasmonic nanobiosensing. Our research lies in the areas of plasmonic materials, low-fouling surface chemistry and instrumental design for biosensing. This presentation will focus on applying these concepts for several classes of sensors for monitoring biomolecules, therapeutic drugs, pheromones and for environmental contaminants. We have developed a SPR and LSPR sensing platform based on a small and portable instrument that can be field-deployed. In the first example, this SPR chip was integrated with a RDX-selective molecularly imprinted polymer to detect RDX at ppb levels directly in natural waters. The system was deployed to a Canadian army base for monitoring the level of RDX in proximity of training grounds. This system was tested on several trips in different environmental conditions and results were in good agreement with HPLC performed in a laboratory. Clinical sensing in crude biofluids is a common challenge to different biosensing platforms. To prevent nonspecific adsorption of serum, a series of peptide monolayers were synthesized and tested in crude serum. Based on this, competition assays were validated for therapeutic drug quantitation, such as methotrexate with the SPR sensors. The methotrexate assay was tested at a local hospital and was cross-validated with the current state-of-the-art FPIA analyzer commercially available. Lastly, we are currently exploring the concept of optophysiology using plasmonic nanopipettes for monitoring living cell secretion events. Due to the lack of analytical techniques for detecting metabolites near living cells, developing tools to monitor cell secretion events remains a challenge to overcome in chemical analysis. Plasmonic nanopipettes were developed based on the decoration of patch clamp nanocapillaries with Au nanoparticles. The plasmonic nanopipette is thus competent for dynamic SERS measurements in the liquid environment near cells. This nanobiosensor was tested with the detection of small metabolites near living cells and of neurotransmitters released by neurons.