94th Canadian Chemistry Conference and Exhibition


Physical, Theoretical and Computational Chemistry

Monday AM

PT7511e

Computational Biochemistry and Drug Design (joint with BM12)

Organizer(s) - G. Lamoureux; N. Moitessier
Chair(s) - Nicolas Doucet

08:00 Mon AM session is joint with BM7 - Altered Proteins, Design and Engineering; see under BM7

12:20 End of Session

PT10518a

Organic Ultrathin Films and Biomimetic Interfaces (joint with SS2)

Organizer(s) - C. DeWolf; A. Badia

08:00 See SS2.

12:20 End of Session

PT5516d

Solid State NMR: From Materials to Biomolecules

Organizer(s) - I. Marcotte; M. Lafleur
Chair(s) - David Bryce

08:20 02027 Magnetic Resonance Imaging with Metallic Pressure Vessels Balcom B.J.
09:00 02028 Structural Investigation of Paramagnetic Double Perovskites using 89Y and 137Ba MAS NMR *Michaelis V.K., Aharen T., Greedan J.E., $Kroeker S.
09:20 02029 Characterising Lone-Pair Activity of Birefringent Lead(II) Coordination Polymers by 207Pb Solid-State NMR Greer B.J., Michaelis V.K., Katz M.J., Leznoff D.B., Schreckenbach G., *$Kroeker S.
09:40 02030 Exploring Amplitude- and Phase-Encoded Contact Pulses for Improving Cross-Polarization Bandwidth in Solid-State NMR Harris K.J., *$Schurko R.W.
10:00 Coffee Break
10:20 02031 19F Solid-state NMR Techniques Development for Fluorine Containing Systems *$Hazendonk P., Chaudhary P., Gerken M., Montina T., Opyr M.
10:40 02032 High-Order Quadrupole-Induced Effects in Solid-State NMR Spectra for I = 5/2 via Iodine-127 and Rhenium-185/187 Nuclei Widdifield C.M., Bain A.D., *$Bryce D.L.
11:00 02033 2H Double and Zero Quantum Filtered NMR Spectroscopy of D2O in Nafion Vanderveen J.R., Blackburn M.A., *$Ooms K.J.
11:20 02034 Removal of Sidebands in Double-Rotation NMR Using Inversion Pulses Perras F.A., *$Bryce D.L.
11:40 02035 A Study of Transition-Metal Organometallic Complexes using 35Cl NMR, 35Cl NQR and First-Principles DFT Calculations Johnston K.E., *$Schurko R. W.
12:00 02036 6Li 2D Exchange and 1D EXSY Studies of Slowly Exchanging Lithium Vanadium Fluorophosphates Davis L.J.M., He X.J., Bain A.D., *$Goward G.R.
12:20 End of Session

PT1510c

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar's 60th Birthday

Organizer(s) - N. Cann; R. Doerksen
Chair(s) - N. Cann; V. Staroverov

08:00 02037 Electron Transfer and Other Reactions in Proteins: Towards an Understanding of the Effects of Quantum Decoherence Salahub D.R.
08:40 02038 A Theoretical Approach to Understanding Redox-Induced Electron Transfer *$Ayers P. W.
09:00 02039 DFT Study on the Radical Anions Formed by 8-Aminoquinoline Drugs Liu H., Walker L.A., *$Doerksen R.J.
09:20 02040 Efficient Sampling of Quantum Systems Using Path Integral Molecular Dynamics: Applications to Weakly Bound Systems and Biomolecules Ing C., Hinsen K., Yang J., $Roy P.N.
09:40 02041 Intermolecular Interactions in the Design of Novel Therapeutics Against the Dengue Virus Nilar S.H.
10:00 Coffee Break
10:20 02042 Wave Packets Revivals in Quantum Systems. Applications in Graphene *$Romera E.
11:00 02043 Computational Modeling of Intermolecular Interactions in Heavy Oils Stoyanov S.R., Costa L.M., Hayaki S., Gusarov S., Tan X., Gray M.R., Stryker J.M., Tykwinski R., Carneiro J.W.M., Kovalenko A.
11:20 02044 Accelerated Molecular Dynamics in the Molecular Modelling Tool Kit using Graphical Processing Units Constable S.J., $Roy P.N.
11:40 02045 Metal-mediated Molecular Junctions: A Computational Design *$Naumkin F.Y., Kochhar G.
12:00 02046 Tungsten(II)-Catalyzed Rearrangements of Norbornadiene: Which Way to the Carbene? Jayaraman A., Berner G.M., Mihichuk L.M., *$East A.L.L.
12:20 End of Session


Monday PM

PT10518a

Organic Ultrathin Films and Biomimetic Interfaces (joint with SS2)

Organizer(s) - C. DeWolf; A. Badia

13:40 See SS2.

18:00 End of Session

PT5516d

Solid State NMR: From Materials to Biomolecules

Organizer(s) - I. Marcotte; M. Lafleur
Chair(s) - Frances Separovic

13:40 02047 Solid-State NMR Studies of Structure/Property Relations in Optical and Structural Glasses *$Zwanziger J.W., Werner-Zwanziger U., Martin V., Chenu S., Calahoo C.
14:00 02048 Dipolar Recoupling Involving Quadrupolar Nuclei in Magic-Angle-Spinning NMR *$Brinkmann A., Edén M.
14:20 02049 Multinuclear Solid-State NMR of Cisplatin and Related Systems Lucier B.E.G., Reidel A.R., *$Schurko R.W.
14:40 02050 2H Solid-State NMR: An Essential Tool for the Development of Novel Non Phospholipid Nanovectors Lafleur M.
15:00 02051 Solid-State NMR on Biomolecular Complexes: Methods and Applications *$Baldus M.
15:40 Coffee Break
16:00 02052 Structure and Membrane Interactions of Cod Antimicrobial Peptides in Model Membranes and Intact Bacteria by Solution and Solid State NMR *$Booth V., Browne M., Morrow M.R., Rise M.L., Pius J.
16:20 02053 Natural Abundance 43Ca Solid State NMR in Minerals and Materials of Biological Origin *$Moudrakovski I.L., Ratcliffe C.I., Ripmeester J.A.
16:40 02054 Uracil-decorated Silicon Carbide Nanotubes: A Computational NMR Approach *$Mirzaei M., Hadipour N.
17:00 02055 Structure and Dynamics of Membrane Proteins by Solid State NMR Ladizhansky V., Shi L., Ward M., Wang S., Kawamura I., Jung K.-H., Brown L.S., Lake E.
17:40 End of Session

PT1510c

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar's 60th Birthday

Organizer(s) - N. Cann; R. Doerksen
Chair(s) - M. Klobukowski; R.J. Boyd

13:40 02056 Ground State Properties of Water Molecule by Quantum Monte Carlo Oblinsky D.G., Ospadov E., Rothstein S.M.
14:20 02057 Quantum Monte Carlo Study of Superfluidity in Mixed Helium-Hydrogen Quantum Solutions Doped with a Chromophore Molecule *$Li H., Le Roy R.J., Roy P.-N.
14:40 02058 Global Minima of Water Clusters for Five Model Potentials Kazachenko S., *Thakkar A.J.
15:00 02059 The Comparison of Local Density Functional and Multi-reference Configuration interaction Techniques in the Calculation of the Magnetic Properties of Spintronic Building Blocks *$Mattar S.M.
15:20 02060 Molecular Modelling of Proteins into Nanotubes- A Theoretical Approach *$Whitehead M.A, van de Ven T.G.M., Conley K.
15:40 Coffee Break
16:00 02061 QMM: a Quantum Molecular Mechanics Method and the Semiempirical Modeling of Molecules and Lanthanide Complexes *$Simas A.M.
16:40 02409 The Bond-Directional and Other Principles in Quantum Chemistry Tanner A.
17:00 02063 Effective Potential Approach to the Simulation of Large para-Hydrogen Clusters and Droplets Yang J.
17:20 02064 Striving to Quantify the Noncovalent Interactions Between DNA and Protein Building Blocks *Wetmore S.D., Rutledge L.R.
18:00 End of Session

PT12511e

Modern Physical Organic Chemistry (joint with OR8)

Organizer(s) - D. Pratt
Chair(s) - Keith Ingold

13:40 See OR8.

18:00 End of Session

PTpos517abc

Poster Session

17:40 02062 Rare-Gas Clusters: Sensitivity of the Structures of the Global Minima to the Choice of Potential Function and Deviations from Expectations Based on the Law of Corresponding States Bulusu S., Weagle J., *$Thakkar A.J.
17:40 02065 Coherent Quantum Control in a System of Overlapping Resonances: Simultaneous Excitation and Decay to the Continuum Grinev T., *Shapiro M., $Brumer P.
17:40 02066 Single Molecule Fluorescence Studies of Organic Electronic Materials Szmytkowski J., Steer R.P., Paige M.F.
17:40 02067 Influence of Halides on the Fluorescence Quenching in ZnTPPS4- Aqueous Solution Szmytkowski J., Brunet S.M.K., Tripathy U., O'Brien J.A., Paige M.F., Steer R.P.
17:40 02068 An Ab Initio and Molecular Dynamics Study of C8-phenoxyl-2'-deoxyguanosine DNA Damage *Wetmore S.D., Millen A.L., Manderville R.A.
17:40 02069 An ONIOM(QM:QM) Investigation of the Hydrolysis of 2-Deoxyuridine by hUNG2 *Wetmore S.D., Przybylski J.L.
17:40 02070 The Structure and Formation of DNA Intrastrand Cross-links from 5-bromouracil *Wetmore S.D., Churchill C.D.M., Eriksson L.A.
17:40 02071 Theoretical Study of the Solvation Structure and Gelation Ability of Polyelectrolytes Lyubimova O., Liu X., Gusarov S., Kobryn A.E., *$Kovalenko A.
17:40 02072 Studying Dynamics and Gelation Ability of Polyelectrolytes with Dissipative Particle Dynamics Liu X., Lyubimova O., Kobryn A.E., Gusarov S., Kovalenko A.
17:40 02073 Raman Spectra and Formation Constants for Aqueous Copper (II) and Copper (I) Chloro-Complexes from 5¸ to 150¸C Applegarth L.M.S.G.A., *$Tremaine P., Pye C.
17:40 02074 The Iceberg Model of Hydration and Its Breakdown: Interplay of Structure and Dynamics in Hydrophobic Hydration Titantah J.T.

PT General - Graduate Student Poster Competition

17:40 02075 Mechanochemistry of Bimolecular Reactions: Nitrone Additions to Carbon-Carbon Double Bonds Carver B.S., $Mosey N.J.
17:40 02076 Computational Study of the Deamination of 8-Oxoguanine Uddin K.M., *$Poirier R.A.
17:40 02077 Ab Initio Hydration Study of Low pH Vanadium (V) Species Zhang Y., $Pye C.C.
17:40 02078 Theoretical Study of the Optical Properties of a 2,2':6',2''-Terpyridine Multinuclear Family *Schott E., Zarate X., Arratia-Pérez R.
17:40 02079 Exploration of Electronic Structure Based Descriptors for 3D QSAR Models of Asymmetric Catalysis Trefiak N.R., *$Woo T.K.
17:40 02080 Magnetic Resonance Imaging of Fluid Displacement in Porous Media Using T2 Mapping SE-SPI Muir C.E., Ersland G., Petrov O.V., Graue A., *$Balcom B.J.
17:40 02081 Modeling Mechanochemical Processes using Molecular Dynamics Kochhar G.S., *Mosey N.J.
17:40 02082 UV-Vis Spectra Simulation of a Family of Co(II)-phthalocyanines: Effect of the Pyrazine as Axial Ligand *Zarate X., Schott E., Arratia-Pérez R.
17:40 02083 A Conformational Study of Hydroxyproline Glycopeptides Naziga E.B., Wetmore S.D., Schweizer F.
17:40 02084 Study of Two-Photon Resonant Four-Wave Sum Mixing in Xenon in the Spectral Region of 105-110 nm $Al-Basheer W., Hedén M., Cai Z.J., *Shi Y.J.

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar posters

17:40 02085 Computational Investigation of the Complexes of 18-Crown-6-Ether (N-donors) with Middle-to-Late Transition Metal Cations *$Varadwaj P.R., Varadwaj A., Peslherbe G.H.
17:40 02086 A Computational Study of the Conformers of 2,4-Pentadienal *$Keefe C.D., Gillis M.
17:40 02087 Computational Studies of Methanol Complexes - an Attempt to Simulate Liquid Spectra *$Keefe C.D., Gillis J.
17:40 02088 Model Core Potential Studies of Molecules Containing Heavy Rare Gas Atoms Fitzsimmons A., Mori H., Miyoshi E., *$Klobukowski M.
17:40 02089 Modeling the Interactions Between Peptide Functions and Sr2+: Formamide-Sr2+ Reactions in the Gas Phase Eizaguirre A., *Mó O., Yáñez M., Salpin J.-Y.
17:40 02090 A Density Functional (DFT) Approach to Study the Electronic Structure and Molecular Properties of Bioflavonoids Kumar A., *$Tripathi A.N., Barthwal R.

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar - Graduate Student Poster Competition

17:40 02091 Simple Models for Predicting Electron Correlation *$Poirier R.A., Istvankova Z., Grandy V., Hollett J.W.
17:40 02092 Additivity of Compton Profile Peaks and Momentum Moments Blair S.A., *Thakkar A.J.

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones posters

17:40 02093 An Alternative Approach for Computing Steric Energy Chakraborty D., $Ayers P.W.
17:40 02094 Exchange-Correlation Functionals Yielding Potentials With Correct Long-Range Coulombic Behaviour Antaya H., *Ernzerhof M.

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones - Graduate Student Poster Competition

17:40 02095 Simulating the Vibronic Fine Structure in the Absorption Spectra of Tetraoxo d0 Metal Complexes - A TDDFT Study Jose L.M., Seth M., *Ziegler T.
17:40 02096 Electronic Structure and Correlation Effects in Two-Electron Systems Proud A.J., Pearson J.K.
17:40 02097 Supra-Supra, Supra-Antara, and Stepwise-Diradical Pathways for an Observed 16-Electron Double-[4+4] Cycloaddition Within Metal-Templated Dialkyne Dimers (PtX2)2(µ-R2PCCCCPR2)2 Chacko A., Sterenberg B.T., *$East A.L.L.
17:40 02098 Investigation of Ionic Cluster Hydration with the Newly Parameterized Self-Consistent Charge Density-Functional Tight Binding Model Jahangiri S., Dolgonos G., Frauenheim T., *$Peslherbe G.H.
17:40 02099 Breaking the Curse of Dimension for the Electronic Schrödinger Equation Heidar Zadeh F., *$Ayers P.W.

Advances in Vibrational Spectroscopy and Imaging for Biological Systems posters

17:40 02100 Coherent Anti-Stokes Raman Scattering (CARS) Microscopy of Metabolically Labelled Lipid Droplets Blake J.A., Lyn R.K., Ridsdale A., Pegoraro A.F., Stolow A., Pezacki J.P.
17:40 02101 Designing Molecular Probes for Imaging Targeted Disease Areas Lam T., Ng V.W., Rouleau L., Lesage F., Tardif J.-C., Rheaume É., *$Kakkar A.K.
17:40 02102 Multimodal Imaging of DNA Probe Binding to Metaphase Chromosomes Chisholm R.A., *Johnston L.J., Tadayyon S.M., Norton P.R., Khan W., Knoll J.K.M., Rogan P.K.

Advances in Vibrational Spectroscopy and Imaging for Biological Systems - Graduate Student Poster Competition

17:40 02103 Scaffolded Vesicles: A Potential Nutraceutical Delivery System *Seenath R., Grossutti M., $Lipkowski J.
17:40 02104 An Unexpected Couple: Understanding FPs Dimerization Caused by Singlet Oxygen Valencia-Perez A.Z., Pearson D., $Heyne B.J.
17:40 02105 Cell Studies Using SERS/Fluoropolymer Arrays Fayyaz S., *$Lagugné-Labarthet F.
17:40 02106 Interactions of Antimicrobial Peptide Latarcin with Supported Lipid Bilayers Visualized by Atomic Force Microscopy Won A., *$Ianoul A.
17:40 02107 Scanning Electrochemical Microscopy of Single Human Bladder Cancer Cells Sun Y., *Ding Z.F.
17:40 02108 Imaging Free-radical Mediated Oxidation of Tocopherol-like Antioxidants in Model Lipid Membranes: Ensemble and Single Molecule Fluorescence Studies Godin R., Liu H.-W., Krumova K., *$Cosa G.
17:40 02109 Near-Infrared Spectroscopic Analysis of Amniotic Fluid to Assess Pre-term Delivery Sanchez Galan J., Power K.M., Koski K.G., *$Burns D.H., Luskey G.B.
17:40 02110 A Photoconvertible Fluorescent Protein With Multiple Applications Hoi H., McEvoy A.L., Bates M., Davidson M. W., Liphardt J., *Campbell R.E.
17:40 02111 Design, Synthesis and Characterization of Peptide Based Nanotransducers Racine-Berthiaume C., Barattin R., *$Voyer N.

Solid-State NMR: From Materials to Biomaterials posters

17:40 02112 A Multinuclear Solid-State NMR Study of Magnus' Green Salt, [Pt(NH3)4][PtCl4].. Roslan M.D., *Lucier B.E.G., $Schurko R.W.
17:40 02113 Multinuclear Solid State NMR Studies of Zirconocene/MAO Polymerization Catalysts Hildebrand M., Rossini A.J., Johnson S.A., *$Schurko R. W.
17:40 02114 Effect of Electrostatic Interactions on the Membrane Interactions of Amphiphilic Peptides with Antimicrobial Potential Fillion M., Valois-Paillard G., Lorin A., Noël M., Provencher M.-E., Voyer N., *$Auger M.
17:40 02115 The Selectivity Filter of the hERG Channel - NMR Study of its Structure and Interaction with Model Membranes and Drugs Involved in the Long QT Syndrome Gravel A., Arnold A.A., *Marcotte I.
17:40 02116 Solid-State NMR Study of Silica Fiberglass Modified with Zirconium Oxide *Terskikh V.V., Lapina O.B., Khabibulin D.F.
17:40 02117 Impact of Heavy Alkali Oxides in Borophosphate Glasses: Using High Fields and Double Resonance NMR Methods to Probe Short- and Medium-Range Order Michaelis V.K., Kachhadia P., *$Kroeker S.
17:40 02118 Solid-State 31P and 77Se NMR Studies of Diamagnetic and Paramagnetic Ni(II) and Co(II) Complexes Bernard G.M., Demko B.A, Levesanos N., Kyritsis P., $Wasylishen R.E.
17:40 02119 Solid-State NMR Investigation of Bicelle Lipid Distribution and Peptide Interactions Sarker M., Rainey J.K.

Solid-State NMR: From Materials to Biomaterials - Graduate Student Poster Competition

17:40 02120 Characterization of 79/81Br, 35/37Cl, and 127I Electric Field Gradient and Chemical Shift Tensors in a Series of Phosphonium Halide Ionic Liquids Burgess K.M.N., *$Bryce D.L.
17:40 02121 Solid-State NMR Analysis of Halogen Bonding Involving Thiocyanates and Selenocyanates Viger-Gravel J., *$Bryce D.L.
17:40 02122 A Solid-State 14N NMR Study of the Structure Directing Agent in Different Microporous Materials Sutrisno A., Fu Y., Xu J., Zhang L., *$Huang Y.
17:40 02123 CPP Nanoparticles: ssNMR and DLS Analysis of DNA Nanoparticle Composition Prepared for Cellular Translocation by Cell-Penetrating Peptide TAT Shank R.A., Montina T.A., *Hazendonk P., $Eudes F.
17:40 02124 An Investigation of the Formation of Microporous Materials AlPO4-11 under Ionothermal Conditions Xu J., *$Huang Y.
17:40 02125 14N Solid-State NMR Spectroscopy of Amino Acids and Pharmaceuticals Veinberg S.L., Mireault C.R., Harris K.J., O'Dell L.A., *Schurko R.W.
17:40 02126 A Study of Silicon Incorporation and Distribution in Microporous Material SAPO-34 Zhang L., *$Huang Y.
17:40 02127 In Vivo 2H NMR Study of the Action of Antibacterial Agents on Escherichia coli Membranes Tardy-Laporte C., Arnold A.A., Tremblay R., *Marcotte I.
17:40 02128 Function and Role of the hERG Pore Helix in the Long QT Syndrome - An NMR Study Beaugrand M., Arnold A.A., *$Marcotte I., Williamson P.T.F.
17:40 02129 43Ca MAS NMR of Natural Minerals Wren J.E.C., *$Kroeker S.
17:40 02130 Solid State NMR Studies of Sulfonate Ionic Salt Composites for High Temperature Proton Exchange Membrane Fuel Cells De Almeida N.E., Lai A., Traer J.W., $Goward G.R.
17:40 02131 Interaction Between a Neuronal Calcium Sensor Protein (NCS), Recoverin, and Membrane Components of Retinal Photoreceptors: A Solid-State NMR Study *Valois-Paillard G., Calvez P., Salesse C., $Auger M.

Spectroscopy at Surfaces and Interfaces posters

17:40 02132 Ampltiude and Phase Measurement in Visible-Infrared Sum Frequency Generation Spectroscopy Covert P.A., Jena K.C., *$Hore D.K.
17:40 02133 Broadband Mid-Infrared Mueller Matrix Ellipsometry Cross L.J., *$Hore D.K.
17:40 02134 Interactions of Polycyclic Aromatic Hydrocarbons and Model Cell Membranes *$Laredo T.
17:40 02135 The Structure and Bonding of Gold-Thiolate Nanoparticles from X-ray Absorption Spectroscopy MacDonald M.A., *$Zhang P.
17:40 02136 Simulating Vibrational Spectra to Understand the Structure of Water at Solid Surfaces Roth H.M., Roy S., *Hore D.K.

Spectroscopy at Surfaces and Interfaces - Graduate Student Poster Competition

17:40 02137 Development of Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM IRRAS) to Study Water Soluble Surfactants at Metal Surfaces $Blatt S.E., Roscoe S.G., *Zamlynny V.
17:40 02138 X-ray Spectroscopic Studies of Gold-Platinum Nanoparticles Duchesne P.N., Zhang P.
17:40 02139 Surface Enhancement Effects in Hexagonal Array of Gold Nanotriangle Galarreta B.C., Rupar I., Norton P.R., *$Lagugné-Labarthet F.
17:40 02140 The Dependence of SERS Intensity on Nanorod Aspect Ratio Mirza J., Baron J.Y., Nicol E., *$Lipkowski J.
17:40 02141 Characterization of Photochemical Interactions of Ice Surfaces, using VMI/IRAS Experimental Methods Coupled with Monte Carlo Simulations Crouse J., Guo W., Walker S.W.C., Wickramasingh P., *Loock H.P.
17:40 02142 Temperature Dependent NEXAFS Spectromicroscopy at the Canadian Light Source *Leontowich A.F.G., $Hitchcock A.P.

Computational Biochemistry and Drug Design posters

17:40 02143 Atomistic and Coarse-Grained Simulations of Amphiphilic Peptides at the Air-Water Interface Jochum M., $Peter C.
17:40 02144 The Catalytic Power of Ornithine Cylodeaminase (OCD) Elucidated via Docking, MD, & QM/MM Investigations Ion B.F., *$Gauld J.W.
17:40 02145 Surveying Implicit Solvent Models for Estimating Small Molecule Absolute Hydration Free Energies Knight J.L., *$Brooks C.L.
17:40 02146 Synthesis and SAR analysis of 1,2,5-trisubstituted benzimidazole-based as Peripherally Restricted CB1 Agonists *Liu Z., Yang H., Maxime T., Page D., Wei Z.Y., Leung C., Desfosses H., Popovic N., Qadoumi Z., Luo X., Cheng Y.-X., Srivastava S., Carpenter K., Lessard E., St-Onge S., Payza K., Panetta R., Groblewski T., Brown B., Tomaszewski M., Walpole C.
17:40 02147 Considering Water Molecules and Protein Flexibility in Structure Based Virtual Screening *$Weill N., Therrien E., Moitessier N.
17:40 02148 A Parameterized, Continuum Electrostatic Model for Predicting Protein pKa Values *Burger S.K., $Ayers P.W.

Computational Biochemistry and Drug Design - Graduate Student Poster Competition

17:40 02149 Multi-scale Simulation of RNA Elongation by RNA Polymerase II $Salahub D.S., Zhang R.Z.
17:40 02150 Computational Studies on pH-Responsive Molecular Tweezers *Mohammed A., Burger S.K., Ayers P.W.
17:40 02151 Nuclear Magnetic Resonance and Molecular Dynamics Simulation Studies of Sodium Ion Dynamics in G-quadruplex DNA and Related Structures Akhshi P., *Wu G.
17:40 02152 QM/MM Free Energy Perturbation $Lev B., Rowley C., Salahub D., Roux B., *Noskov S.
17:40 02153 Differences and Similarities in the Catalytic Mechanism of Methionine Sulfoxide Reductase (Msr) A and B Dokainish H.M., *$Gauld J.W.
17:40 02154 Trends in Hydrogen Bonding within the Solvation Shells of Amino Acids: An Ab Initio Molecular Dynamics Study Albrecht L., Boyd R.J.
17:40 02155 Computer Aided Design, Synthesis and Biological Evaluation of Prolyl Oligopeptidase Inhibitors De Cesco S., Levan D., Lawandi J., Juillerat L., *Moitessier N.
17:40 02156 Development of Inhibitors of Aminoglycoside Resistance Using SAR by NMR with Aminoglycoside Acetyl Transferases Habib E., Auclair K., Mittermaier A.
17:40 02157 Synthesis of New Prolyl Oligopeptidase Bicyclic Inhibitors Rocheleau S., Arreola-Barroso R., *$Moitessier N., Juillerat-Jeanneret L.

Ultrafast Phenomena posters

17:40 02158 Computational Investigation of Proton Transfer Reactions in Aqueous Solution Rivard U., $Iftimie R.

Ultrafast Phenomena - Graduate Student Poster Competition

17:40 02159 The Excitonics of the Surface of Semiconductor Nanocrystals Mooney J.D., Saari J.I., Krause M.M., Tyagi P., Dias E.A., *$Kambhampati P.
17:40 02160 Design Principles for Single Exciton Gain in Semiconductor Quantum Dots Saari J., Dias E., Krause M., Walsh B., $Kambhampati P.
17:40 02161 Coherent 2D Photon Echo Spectroscopy of Excitons in a Molecular Dimer Halpin H.A., Johnson P.J.M., Prokhorenko V.I., Murphy R.S., *$Miller R.J.D.
17:40 02162 Structural Dynamics of Materials at Atomic Length and Time Scales -- Applying Radio-frequency Compression to Ultrafast Electron Diffraction at kV Energies Chatlelain R.P., Godbout C., *Morrison V.R., $Siwick B.J.
17:40 02163 Two-Dimensional Electronic Spectroscopy of the Primary Event in Vision *Johnson P.J.M., Halpin A., Prokhorenko V.I., $Miller R.J.D.

Solution NMR: Biomolecular Structure, Dynamics, and Function

17:40 02164 Québec/Eastern Canada High Field NMR Facility. Le Centre de RMN à Haut Champ du Québec et de l'Est du Canada. Sprules T., Gehring K.
17:40 02165 Binding of a Fyn SH3 Domain with Proline Rich Peptides is Mediated by Electrostatics Interactions Meneses E., *Mittermaier A.

Solution NMR: Biomolecular Structure, Dynamics, and Function - Graduate Student Poster Competition

17:40 02166 Preparation of PBX homeodomain for PRE & NMR Spectroscopy Harris J., $Mittermaier T.
17:40 02167 Recombinant Aciniform Spidroin Spider Silk Monomer and Fiber Characterization by NMR and AFM *Tremblay M.-L., Xu L., Liu P.X.Q., $Rainey J.K.
17:40 02168 Developing Methods for Hybrid NMR Spectroscopy and Homology Model Based Structures of Membrane Proteins Banks A.W., Langelaan D.N., Rainey J.K.
17:40 02169 Comparing the Dynamics of Free and Inhibitor-bound DHFR Using NMR Relaxation Methods Boodram S.N., Batruch I., Donaldson L., *$Johnson P.E.
17:40 02170 Annealing Effect of Temperature on Lamellar Perforations in Bicellar Model Membranes Morales H., Nieh M.P., Raghunathan V.A., Pabst G., Harroun T., Nagashima K., Katsaras J., *$Macdonald P.M.
17:40 02171 Structural and Functional Characterization of the N-Terminal Tail and First Transmembrane Segment of the Apelin Receptor Langelaan D.N., Dellaire G., Dupré D.J., *$Rainey J.K.
17:40 02172 Mutational and Dynamical Investigation of Human Pancreatic Ribonuclease Gagné D., $Doucet N.
17:40 02173 Nuclear Magnetic Resonance (NMR) Studies of NADH Oxidase (NOX), a 46kDa Enzyme Miletti T., *$Mittermaier A.
17:40 02174 A Multifaceted Approach to Probing Protein Allostery in AAC (6')-Ii Zhu S., Freiburger L.A., Auclair K., Mittermaier A.K.
17:40 End of Session


Tuesday AM

PT5512a

Solid State NMR: From Materials to Biomolecules

Organizer(s) - I. Marcotte; M. Lafleur
Chair(s) - Isabelle Marcotte

08:20 02175 Solid-State NMR Investigations on Protein-Solvent Interactions *Siemer A.B., Huang K.Y., $McDermott A.E.
09:00 02176 Structure and Membrane Interactions of Ab (25-35) as Viewed by Solid-State NMR and Complementary Techniques Labbé J.-F., Guay-Bégin A.-A., *$Auger M.
09:20 02177 Insights into the Hydrogen-bonding and Toxicology of Trichothecene Mycotoxins as Assessed by Solution and Solid-State NMR Shank R.A., Foroud N.A., Chaudhary P., Montina T.A., *Hazendonk P., $Eudes F.
09:40 02178 Synthesis, Properties and Solid-State NMR Behavior of Monofluorinated Dimyristoylphosphatidylcoline Derivatives: Potential Fluorinated Probes for the Study of Membrane Topology Tremblay J.G., Gagnon M.-C., Turcotte V., *Auger M., $Paquin J.-F.
10:00 Coffee Break
10:20 02179 The Effect of Antimicrobial and Amyloid Peptides on Membrane Order and Dynamics *$Separovic F.
11:00 End of Session

PT1510c

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar's 60th Birthday

Organizer(s) - N. Cann; R. Doerksen
Chair(s) - P.N. Roy; R. Dumont

08:00 02180 Exploring Potential Energy Surfaces For Chemical Reactions Using Ab Initio Molecular Dynamics Schlegel H.B.
08:40 02181 The Nature of Molecular Hydrogen under Nano-Confinement: Insight from Theory and Simulations *$Zeng T., Li H., Roy P.-N., Le Roy R.J.
09:00 02182 Combining Charge, Spin and Momentum Densities: What Can Be Gained ? Electron Density for Time Dependent Phenomena ? *$Becker P.J., Gillet J.M.
09:20 Erdahl

09:40 02183 Theoretical Study on the Decomposition Reaction Mechanisms of Ethylamine *$Almatarneh M., Altarawneh M., Poirier R. WITHDRAWN
10:00 Coffee Break
10:20 02184 Calibration and Applications of MP2/MIX Method for Calculating Core Electron Binding Energies Shim J., *Klobukowski M., Barysz M., Leszczynski J.
10:40 02185 How Well are Atomic Correlation Energies Known? McCarthy S.P., *Thakkar A.J.
11:00 02186 Electronic Structure Calculations of Spherically Confined N-Electron Atoms Sen K.D.
11:20 End of Session

PT12511e

Modern Physical Organic Chemistry (joint with OR8)

Organizer(s) - D. Pratt
Chair(s) - Derek Pratt

08:00 See OR8.

11:20 End of Session

PT4517d

Advances in Spectroscopy and Imaging for Biological Systems (joint with BM4)

Organizer(s) - R. Campbell; G. Cosa
Chair(s) - Robert Campbell

08:00 02187 Covalent Modification of Cell Surface Proteins Via Strain-promoted and Copper-catalyzed 1,3-Dipolar Cycloadditions McKay C.S., Kennedy D.C., Blake J.A., Danielson D.C., Cheng J., *$Pezacki J.P.
08:40 02188 Investigations on the Use of Fluorescence Beacons for the In Vivo Detection of Mastitis in Dairy Cows *Wagner B.D., Owen E.M.A., McInnis J.M., Whelan W.M.
09:00 02189 Green Fluorescent Proteins: The Strange Case of Dr. Jekyll and Mr. Hyde *$Heyne B., Valencia-Perez A.Z., Pearson D.
09:20 02190 Copper-Responsive Fluorescent Probes by Design *$Fahrni C.J.
10:00 Coffee Break
10:20 02191 Fluorogenic Antioxidants for Cell Imaging of Reactive Oxygen Species Krumova K., $Cosa G.
10:40 02192 Engineering Circularly Permuted Red Fluorescent Proteins as Calcium Biosensors Carlson H.J., *Cotton D.W., $Campbell R.E.
11:20 Plenary Lecture: Roger Tsien

12:20 End of Session

PT11516d

General Session

Organizer(s) - G. Peslherbe; P. Wiseman
Chair(s) - Gilles Peslherbe

08:20 02193 Coupled Motions in Dihydrofolate Reductase Mutants Oblinsky D.G., Rothstein S.M.
08:40 02194 Bridging Cluster Calculations and Real-Life Materials Szakacs C.E., Keats J., Poduska K.M., *Merschrod S. E.F.
09:00 02195 A Study of Quantum-Classical Dynamics in the Mapping Basis *Nassimi A.M., $Kapral R.E.
09:20 02412 Recent Advances in Renormalized and Active-space Coupled-cluster Methods Piecuch P., Li W., Shen J., Lutz J.J.
10:00 Coffee Break
John C. Polanyi Award Lecture

10:20 02196 Coherent Control and Chiral Separation and the Imaging of Molecular Potentials Shapiro M.
11:00 End of Session


Tuesday PM

PT7513e

Computational Biochemistry and Drug Design (joint with BM12)

Organizer(s) - G. Lamoureux; N. Moitessier
Chair(s) - Nicolas Moitessier

13:40 02197 The Difference Between Human Epoxide Hydrolase and its Counterpart Enzyme in Mycobacterium Tuberculosis Rabi S., Burger S.K., *$Ayers P.W.
14:00 02198 Ion Selectivity in Channels and Transporters Roux B.
14:40 02199 NMR-Guided Protein-Ligand Docking Korb O., Möller H.M., *$Exner T.E.
15:00 02200 Thermodynamic Analysis of Hydration Sites Using WaterMap: Applications to Protein-Ligand Affinity, Pose Prediction, Binding-Site Characterization, and Druggability Beuming T.
15:40 Coffee Break
16:00 02201 Exhaustive Sampling for Virtual Screening *$Purisima E.O., Hogues H.
16:20 02202 Epigenetic Target Classes: Structural Chemistry and Drug Design *$Schapira M.
17:00 02203 Arginine as an Acid? A Docking, MD and QM/MM Study on Uroporphyrinogen-III Decarboxylase (UROD) Gauld J.W.
17:20 02204 Transport Mechanisms of Sodium-Coupled Secondary Membrane Transporters: Insights from Free Energy Simulations and Transition Path Sampling Using the String Method Zhao C.F., *$Noskov S.Yu.
17:40 02205 Multi-Site k-Dynamics for Simulated Structure-Activity Relationship Studies Knight J.L., *$Brooks III C.L.
18:00 End of Session

PT1510c

Understanding Molecular Properties and Interactions: A Symposium in Honour of Ajit Thakkar's 60th Birthday

Organizer(s) - N. Cann; R. Doerksen
Chair(s) - R. Poirier; R. Doerksen

13:40 02206 Chemical Reactivity Dynamics within a Quantum Fluid Density Functional Framework Chattaraj P.K.
14:20 02207 Constrained Search Construction of Wave Function Functionals that Reproduce the Density Sahni V., Slamet M., Pan X.-Y.
14:40 02208 Dipole Oscillator Strength Distributions with Improved High-Energy Behavior: Dipole Sum Rules and Dispersion Coefficients for Molecular Oxygen and Ozone Kumar A., *Thakkar A.J.
15:00 02209 Three Dimensional Potential Energy Surface Determination in [OHO] Intramolecular Hydrogen Bond by use of Ab-initio Methodsv *$Adib B., Mansoubbereyhanian H.
15:20 02210 Atoms and Bonds in Molecules from Radial Densities *Warburton P.L., Poirier R.A., Wasim F., Nippard D.
15:40 Coffee Break
16:00 02211 The Ever-Surprising Boron Chemistry: Unexpected Structures and Unexpected Acidity Trends $Yáñez M.
16:40 02212 Size, Shape, Average Inter-particle Distance and Electron Correlation: Some Interesting Relationships Poirier R.A., *Istvankova Z., Grandy V., Hollett J.W.
17:00 02213 A Strong Correlation Density-Functional Model Becke A.D.
17:40 Closing comments by Ajit Thakkar

18:00 End of Session

PT12511e

Modern Physical Organic Chemistry (joint with OR8)

Organizer(s) - D. Pratt
Chair(s) - Jeffrey Keillor

13:40 See OR8.

18:00 End of Session

PT4517d

Advances in Spectroscopy and Imaging for Biological Systems (joint with BM4)

Organizer(s) - R. Campbell; G. Cosa
Chair(s) - Chris Yip

13:40 02214 Identifying Nanoscale Receptor Confinement Zones Using Single Particle Tracking and First-Passage Time Analysis *$Cairo C.W.
14:20 02215 Advances in Surface-Enhanced Raman Scattering (SERS) Imaging of Cell Surface Receptors *Kennedy D.C., Tay L., $Pezacki J.P., McKay C.S.
14:40 02216 Quantitative Determination of Cell Surface Markers on Chronic Lymphocytic Leukemia (CLL) Cells Niu S., Chan R., Berini P., Wang C., *$Zou S.
15:00 02217 Quantifying Receptor Oligomerization with Spatial Intensity Distribution Analysis Godin A.G., Swift J.L., Costantino S., DeKoninck Y., Beaulieu J.M., *$Wiseman P.W.
15:40 Coffee Break
16:00 02218 Single-Molecule Localization Methods for Super-Resolution Fluorescence Microscopy Bates M.
16:40 02219 Quantitative Analysis of Receptor Tyrosine Kinase Dimerizaiton as an Index for Transactivation *Swift J.L., Godin A.G., Dore K., Freland L., Bouchard N., Sergeev M., Nimmo C., De Koninck Y., $Wiseman P.W., Beaulieu J.M.
17:00 02220 Multimodal Approaches for Nanoscale Imaging Johnston L.J.
17:40 02221 Kb X-Ray Emission Spectroscopy as a Probe of Biological and Chemical Catalysis DeBeer S.
18:00 End of Session

PT3510d

Advances in Vibrational Spectroscopy: Development and Applications (joint with AN1)

Organizer(s) - C. Pellerin
Chair(s) - Christian Pellerin

13:40 See AN1.

18:00 End of Session

PT9516d

Solution NMR: Biomolecular Structure, Dynamics, and Function (joint with BM17)

Organizer(s) - A. Mittermaier; P. Lavigne
Chair(s) - Anthony Mittermaier

13:40 02222 Understanding the Role of Electrostatics in the Regulation of Cardiac Muscle Contraction Robertson I.M., Holmes P.C., Pineda-Sanabria S.E., Baryshnikova O.K., Li M.X., *Sykes B.D.
14:20 02223 Mapping Allostery through the Covariance Analysis of NMR Chemical Shifts Selvaratnam R., Chowdhury S., VanSchouwen B., *$Melacini G.
15:00 02224 NMR Studies of the SUR Nucleotide Binding Domains and L0 Linker DeAraujo E.D., Lopez-Alonso J.P., *$Kanelis V.
15:20 02225 59Co Quadrupole Central Transition NMR Spectroscopy of Biomolecules Tafazzoli M., Zhu J., *$Wu G.
15:40 Coffee Break
16:00 02226 Regulation of ETS Transcription Factors: An NMR Perspective *$McIntosh L.P., Coyne III H.J., Desjardins G., Huang-Hobbs H., Kang H.-S., Lau D.K.W., Okon M., Graves B.J.
16:40 02227 Insights and Regulation of the Oncogene eIF4E *$Borden K.L.B., Siddiqui N., Volpon L., Osborne M.J., Kornblatt J.
17:20 02228 Structural and Dynamic Studies of the Interaction Between Intrinsically Disordered Prothymosin a and its Target Keap1 in the Oxidative Stress Response *$Choy W.Y., Khan H., Cino E., Wong-ekkabut J., Karttunen M.
17:40 02229 Structural Characterization of Instrinsically Disordered Domains that Regulate Transcription and DNA Repair Through Interaction with TFIIH Omichinksi J.
18:00 End of Session

PT6511a

Spectroscopy at Surfaces and Interfaces (joint with SS5)

Organizer(s) - J. Gibbs-Davis; D. Hore
Chair(s) - Julianne Gibbs-Davis; Dennis Hore

13:40 02230 Nonlinear Optical Studies of Adsorption to Solid/Liquid Interfaces *$Walker R.A., Gobrogge E.A., Woods B.L.
14:20 02231 Structure and Dynamics of Water in Ordered Organic Monolayers *$Leach G.W., Johansson T.P.
15:00 02232 Dynamics of Dry and Water Saturated Hydrogen Bonded Polymer Complexes and Multilayers: An NMR Study Fortier-McGill B.E., Toader V., *Reven L.
15:20 02233 Adsorption and Dissolution of Hydrofluoric Acid on Ice Marcotte G., *$Ayotte P., Iftimie R.
15:40 Coffee Break
16:00 02234 The Vibrational Spectroscopy and Ultrafast Dynamics of Water at a Charged Solid-Liquid Interface *$Borguet E., Eftekhari-Bafrooei A.
16:40 02235 Surface Chemistry at Solvent/Mineral Interfaces Studied by IR-Visible Sum Frequency Generation Chou K.C.
17:20 02236 Simulation of Water Vibrational Response Next to Solid Surfaces Roy S., Roth H.M., *$Hore D.K.
17:40 02237 Calculating Anharmonic Vibrational Frequencies of Molecules Adsorbed on Surfaces Directly from Ab Initio Energies With a Molecule-independent Method: H2O on Pt(111) *Manzhos S., Carrington T., $Yamashita K.
18:00 End of Session


Wednesday AM

PT7513e

Computational Biochemistry and Drug Design (joint with BM12)

Organizer(s) - G. Lamoureux; N. Moitessier
Chair(s) - Guillaume Lamoureux

08:00 02238 Aggregated yet Disordered: A Molecular Simulation Study of the Self-Assembly of Elastin *Rauscher S., $Pomès R.
08:20 02239 In Silico Studies of Secondary Membrane Transporters: Structures, Mechanisms and Water Permeation Pathways *Cuervo J.E., $Noskov S.Y.
08:40 02240 Optimizing the Simulation of Small-Molecule Diffusion in Multisubunit Proteins: The Hemoglobin/O2 System Shadrina M.S., English A.M., Peslherbe G.H.
09:00 02241 Design and Synthesis of Amyloid Anti-Aggregants for Alzheimer's Disease *$Weaver D.F., Carter M.D., Lu E., Jacobo S., Chen R., Meier-Stephenson F., Meier-Stephenson V., Anderson K., McGrath A., Fisher L., Meek A., Simms G., Barden C.
09:40 02242 Predicting b-sheet Protein Folding Pathways using Ensemble Models *$Waldispuhl J., Shenker S., O'Donnell C.W., Devadas S., Berger B.
10:00 Coffee Break
10:20 02243 Microsecond Pore Dilation Kinetics and Hydrophobic Gating of Magnesium Permeation in the CorA Transport System Neale C., Chakrabarti N., *$Pomès R.
10:40 02244 Targeting Protein-Protein Interactions Using Methods of Bioinformatics and Computer-aided Drug Design Cherkasov A.
11:20 02245 Predicting Cytochrome P450-mediated Metabolism of Biologically Active Molecules *Campagna-Slater V., $Moitessier N.
11:40 02246 Placing Trust in Docking Results: Is it Even Possible? *Corbeil C.R.
12:20 End of Session

PT4516e

Advances in Spectroscopy and Imaging for Biological Systems (joint with BM4)

Organizer(s) - R. Campbell; G. Cosa
Chair(s) - Gonzalo Cosa

08:00 02247 Single Molecule Fluorescence Spectroscopy and Topology Probing in Planar Lipid Bilayer *$Blunck R., McGuire H., Groulx N.
08:40 02248 Effect of a Single Glycine to Alanine Substitution on Interactions of Antimicrobial Peptide Latarcin 2a with a Lipid Membrane *$Ianoul A., Idiong G., Won A., Ruscito A., Leung B., Hitchcock A.
09:00 02249 Mechanistic Studies on HIV Resistance to Antiviral Drugs at Single Molecular Level LIU H.-W., Ehteshami M., Ablenas C., Götte M., $Cosa G.
09:20 02250 Force Spectroscopy of Folding and Misfolding in Single Prion Protein Molecules Woodside M.T.
10:00 Coffee Break
10:20 02251 Oxidative Folding, Studied at the Single Protein Level, with Force-Clamp Spectroscopy *$Fernandez J.M., Kosuri P., Alegre-Cebollada J.
11:00 02252 Probing Protein Mechanics from Single Molecules to Biomaterials Shayegan M., Rezaei N., Downing B.P.B., van der Horst A., Farré A., *$Forde N.R.
11:40 02253 Towards Directly Monitoring the Folding Dynamics of Metalloproteins at the Single Molecule Level Cao Y., *$Li H.
12:20 End of Session

PT9516d

Solution NMR: Biomolecular Structure, Dynamics, and Function (joint with BM17)

Organizer(s) - A. Mittermaier; P. Lavigne
Chair(s) - Pierre Lavigne

08:00 02254 Dynamic Activation of Protein Function Kalodimos B.
08:40 02255 NMR Characterization of the A730 Loop Forming the Active Site of the Neurospora VS Ribozyme Legault P., Desjardins G., Bonneau E., Girard N.
09:20 02256 Understanding the Binding Mechanism of the Cocaine-binding Aptamer. A Combined NMR and Calorimetry Approach *$Johnson P.E., Neves M.A.D., Reinstein O., Boodram S.N., Saad M., Bryushkova L.
09:40 02257 Interactions Between the Conserved Hydrophobic Region of the Prion Protein (110-136) and Dodecylphosphocholine Result in a Micelle-inserted a-Helix and a Surface-interacting Conformer Aubin Y.
10:00 Coffee Break
10:20 02258 Probing Cancer Cell Signaling by NMR: Structure, Interaction, and Enzymatic Kinetics of Small GTPases Marshall C.B., Mazhab-Jafari M., Meiri D., Gasmi-Seabrook G.M.C., Ho J., Rottapel R., Stambolic V., Ikura M.
11:00 02259 Flux of the Ubiquitination Enzyme Cascade: Molecular Mechanism for Polyubiquitin Signal Transduction $Spyracopoulos L., Markin C.J.
11:40 02260 Effects of Micelle Environment upon Structure, Dynamics and Topology of the Apelin Receptor N-Terminus and First Transmembrane Domain Langelaan D.N., *$Rainey J.K.
12:00 Anthony Mittermaier

12:20 End of Session

PT6511a

Spectroscopy at Surfaces and Interfaces (joint with SS5)

Organizer(s) - J. Gibbs-Davis; D. Hore
Chair(s) - Julianne Gibbs-Davis; Dennis Hore

The Keith Laidler Award Lecture will be in PT2 at 08:00 in room 518a

09:00 02261 FemtoBioNano-Analysis by Nonlinear Optics: Approaching the Buzzword Limit *$Simpson G.J.
09:40 02262 A Pulse Shaping Approach to Broadband Infrared Sum Frequency Generation Spectroscopy Stolow A.
10:00 Coffee Break
10:20 02263 Peptides and Proteins at Interfaces *$Chen Z.
11:00 02264 Studying Oligonucleotides at Interfaces with Nonlinear Optics Geiger F.
11:40 02265 Chiral Recognition and Amplification Studied by a Combination of STM, DFT and RAIRS Demers-Carpentier V., Goubert G., Mahieu G., Lavoie S., Masini F., Dong Y., *$McBreen P., Lee Y, Hammer B.
12:00 02266 Using Phospholipids to Control Inter-Particle Distance in SERS-Active Substrates *$Ianoul A.I., Ahamad N.
12:20 End of Session

PT2518a

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones

Organizer(s) - M. Ernzerhof
Chair(s) - Matthias Ernzerhof; Gustavo Scuseria

Keith Laidler Award Lecture

08:00 02267 Breaking the Curse of Dimension for the Electronic Schrödinger Equation with Functional Analysis *$Ayers P.W.
08:40 02268 Partially Internally Contracted Multireference Coupled Cluster (pIC-MRCC) Nooijen M., Datta D.
09:20 02269 An Efficient Method for Transition State Optimization Using Redundant Internal Coordinates Rabi S., Verstraelen T., Burger S.K., *$Ayers P.W.
09:40 02270 Excited-State Nonadiabatic Dynamics at a Carbon-Carbon Double Bond Schuurman M.S., Boguslavskiy A.E., Schalk O., Wu G., Stolow A.
10:00 Coffee Break
10:20 02271 A User-friendly Multistate Version of an Efficient Multireference Coupled Cluster Approach *Datta D., $Nooijen M.
10:40 02272 Addressing the Coulomb Potential Singularity: A Basis Set Approach *$Cuevas-Saavedra R., Ayers P.W.
11:00 02273 Energy Expressions for Kohn-Sham Potentials and their Relation to the Slater-Janak Theorem *$Staroverov V.N.
11:40 02274 Benchmarking of Density Functional Theory Methods for the Olefin Polymerization Catalysis: A Search for Reliable Reference Methods Shamov G.A., $Budzelaar P.H.M., *Schreckenbach G.
12:00 02275 Temporal QM/MM: With Screening by Semi-Empirical Molecular Orbital Methods Dayal P., $Mosey N.
12:20 End of Session


Wednesday PM

PT4516e

Advances in Spectroscopy and Imaging for Biological Systems (joint with BM4)

Organizer(s) - R. Campbell; G. Cosa
Chair(s) - Chris Cairo

13:40 02276 Development of Heterodimeric Red Fluorescent Proteins Alford S.C., $Campbell R.E.
14:00 02277 Expanding the Functionality of Upconverting Nanoparticles through Surface Modifications for Bioimaging Applications Boyer J.-C., Carling C.-J., *$Branda N.R.
14:20 02278 Protein Immobilization and Biological Function for SPR Biosensing *Colin D.Y., Bolduc O.R., Clouthier C.M., Breault-Turcot J., Shuo Zhao S., Masson J.-F., $Pelletier J.N.
14:40 02279 Nanostructures as Harmonophores for Third Harmonic Generation Microscopy Tokarz D., *Cisek R., Tuer A., Barzda V., Fekl U.
15:00 02280 NIR Fluorescent Multilayer Core-Shell Nanoparticles for Sensitive Optical Imaging Applications Lessard-Viger M., Rioux M., Ouellet S., *$Boudreau D.
15:20 02281 Scaffolded Vesicles as a Model Membrane System $Grossutti M., Seenath R., *Lipkowski J.
15:40 Coffee Break
16:00 02282 Synchrotron FTIR-FPA for Sub-cellular Biochemical Imaging Kastyak-Ibrahim M.Z., Nasse M.J., Rak M., Hirschmugl C., Albensi B.C., *$Gough K.M.
16:20 02283 Studying Bio-Magnetism with X-ray Magnetic Circular Dichroism by Scanning Transmission X-ray Microscopy Kalirai S., $Hitchcock A.P., Lam K.P., Bazylinski D.A., Lins U., Wang J.
16:40 02284 Direct Visualization of the Enzymatic Digestion and Swelling of Single Native Cellulose Fibers by Atomic Force Microscopy Quirk A., Lipkowski J., Dutcher J., Roscoe S., Vandenende C., Cockburn D., Clarke A.
17:00 02285 Second Order Nonlinear Imaging of Chiral Crystals for Protein Crystal Detection Kissick D.J., Gualtieri E.J., Hunter M.S., Battaille K., Becker M., Fischetti R., Ginell S., Keefe L., Mulichak A., Cherezov V., $Simpson G.J.
17:20 02286 Hyperspectral Imaging for Non-invasive CSF Bleed Detection Pandozzi F., *Burns D.H.
17:40 02287 PM-IRRAS Studies of a Floating Bilayer Lipid Membrane at Au(111) Surface Su Z.F., Kycia A.H., Leitch J., *Lipkowski J.
18:00 End of Session

PT9516d

Solution NMR: Biomolecular Structure, Dynamics, and Function (joint with BM17)

Organizer(s) - A. Mittermaier; P. Lavigne
Chair(s) - Anthony Mittermaier

13:40 02288 Protein Interactions of Ubiquitin within E2 and E3 Enzyme Complexes Spratt D.E., Cook B.W., Barber K.R., *$Shaw G.S.
14:20 02289 SAM Domains - A Versatile Platform For Protein-Ligand Interactions Donaldson L.W.
15:00 02290 Alteration of Long-Range Hydrogen Bonding Disrupts Millisecond Motions in RNase A Doucet N., $Loria J.P.
15:20 02291 Structural Characterization of Cholesterol Binding by START Domains Using Solution-State NMR Létourneau D., Lorin A., Lefebvre A., Barbar E., LeHoux J.-G., Lavigne P.
15:40 Coffee Break
16:00 02292 Complementary Aspects of NMR Spectroscopy and X-Ray Crystallography Gehring K., Kozlov G.
16:40 02293 Structural Basis of E2A-mediated Transcriptional Activation in Lymphopoiesis and Leukemogenesis Revealed Through Interactions With CBP/p300 Denis C.M., Chitayat S., Plevin M.J., Liu S., Spencer H.L., Ikura M., LeBrun D.P., Smith S.P.
17:00 02294 Solvent Exposure and Hydrophobicity Along the Protein Folding Pathway - A 19F NMR Study of 3-Fluorophenylalanine Enriched Calmodulin Kitevski-Le Blanc J., Thach W., Evanics F., Prosser R.S.
17:20 02295 Probing the Conformational States of the Bacterial Cell Division Regulator MinE *$Goto N.K., Ghasriani H., Ducat T., Hafizi F., Ayed S.H., McLeod L.
17:40 02296 Functional Characterization of Natural Product Regulatory Proteins by STD-NMR Robertson A.W., $Jakeman D.L.
18:00 End of Session

PT6511a

Spectroscopy at Surfaces and Interfaces (joint with SS5)

Organizer(s) - J. Gibbs-Davis; D. Hore
Chair(s) - Julianne Gibbs-Davis; Dennis Hore

13:40 02297 Influence of Coordination-number to Shifts in X-ray Photoelectron Binding Energies *$Grosvenor A.P., Gaultois M.W.
14:20 02298 Synchrotron Infrared Radiation for Electrochemical External Reflection Spectroscopy (SIR-EERS) : A Case Study using Ferrocyanide Rosendahl S.M., Borondics F., May T.E., Pedersen T.M., *$Burgess I.J.
14:40 02299 X-ray Spectroscopy at Surfaces and Interfaces: Element-specific Studies of the Structure and Properties of Nanoparticles *$Zhang P.
15:00 02300 Structure and Electronic Properties of Silver Nanoparticles Studied by X-Ray Absorption Spectroscopy Padmos J.D., Zhang P.
15:20 02301 Effect of Annealing on Co2FeAl0.5Si0.5 Thin Films: A Magneto-optical and X-ray Absorption Study *Trudel S., Wolf G., Hamrle J., $Hillebrands B., Elmers H.-J., Inomata K., Klaer P., Kallmayer M., Sukegawa H., Wang W.
15:40 Coffee Break
16:00 02302 Optimization of Au Microhole Arrays for SPR Biosensing Applications $Live L.S., Breault-Turcot J., *Masson J.-F.
16:20 02303 Surface Enhanced Fluorescence with Shell-Isolated Nanoparticles and Single Molecule Detection Mohan H.A., Guerrero A.R., *$Aroca R.F.
16:40 02304 Surface Chemistry of Selenium Nanowires Wang M.C.P., *$Gates B.D.
17:00 02305 Exploring the Mechanism of A Model Catalyst for the Heck and Suzuki-Miyaura Reactions Using Spectroscopic Methods Hanif M., *Horton J.H.
17:20 02306 Orthogonally Reactive SAMs as a General Platform for Well-defined Mixed Monolayers Azam M.S., Fenwick S.L., *$Gibbs-Davis J.M.
17:40 02307 Fabricating Less-leaking Molecular Diodes with Better-packing Organic Monolayers on Silicon $Popoff R.T.W, Zavareh A.A., Kavanagh K.L., *Yu H.Z.
18:00 End of Session

PT2518a

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones

Organizer(s) - M. Ernzerhof
Chair(s) - Gemma Solomon; Erin Johnson

13:40 02308 Computational Electronics: Disorder Effects in Nonequilibrium Quantum Transport *$Guo H., Ke Y.Q., Xia K.
14:20 02309 Molecular Transport Junctions Galperin M.
15:00 02310 Hartree-Fock and Kohn-Sham Method for Open Systems Zhou Y.X., *Ernzerhof M.
15:20 02311 Computational Exploration of Cluster Species With Molecular Cores Inside Metal-Atom Shells *$Naumkin F.Y.
15:40 Coffee Break
16:00 02312 Efficient Evaluation of Screened Exchange Without Explicit Calculation of Conduction States *$Côté M., Laflamme Janssen J., Bérubé N., Antonius G.
16:40 02313 Homogeneous Electric and Magnetic Fields in Periodic Systems *$Zwanziger J.W., Gonze X.
17:00 02314 Accurate Thermochemistry from a Parameterized Coupled-Cluster Singles and Doubles Model (pCCSD) $Huntington L.M.J., *Nooijen M.
17:20 02315 Novel Basis-Set Free Approaches to Solving the Electronic-Schrödinger Equation: Mechanics of the Approach *$Anderson J.S.M., Ayers P.W.
17:40 02316 The Structural, Electronic and 19F NMR Properties of Linear and Branched Perfluorobutanesulfonate (PFBS) Ran X.Q., Goddard J.D.
18:00 End of Session

UPC-P517ab

Undergraduate Student Poster Competition

From 17:40 until 20:30

17:40 02317 Structures and Fragmentation of Gas Phase [M(ura-H)(ura)]+ Complexes (M = Zn2+, Cu2+, Ni2+, Co2+, Fe2+, Mn2+, Cd2+, Pd2+, Mg2+, Ca2+, and Pb2+) Ali O.Y., Randell N.M., Fridgen T.D.
17:40 02318 Ab Initio Study of Hydrated HVO42- Goodall B.L., *Walker V.E.J., $Pye C.C.
17:40 02319 Investigating the Binding of 3-Hydroxy-2-Naphthoic Acid and b-Cyclodextrin in Various Environments Luk Y.Y.G., *Evans C.
17:40 02320 Refocusing in Multiple Pulse NMR: An Explaination using both Coherent Spin Dynamics and Symmetry, Illustrated with the Refocused DIVAM Sequence Montina A.D., Opyr M.P., *$Hazendonk P.
17:40 02321 The Origin of the Conductivity Maximum in Molten Bismuth Chloride Kuntz C.M., Clay A.T., Johnson K.E., *$East A.L.L.
17:40 End of Session


Thursday AM

PT11516e

General Session

Organizer(s) - G. Peslherbe; P. Wiseman
Chair(s) - Paul Wiseman

E.W.R. Steacie Award Lecture

08:00 02322 Enzyme Kinetics and Molecular Machines: Diffusion, Hydrodynamics and Molecular Crowding Kapral R.
08:40 02323 Ab Initio Study of NH2-Functionalized Double Walled Carbon Nanotubes *$Jamali M., Jalili S. WITHDRAWN
09:00 02324 Developing a Computational Approach for Predicting 29Si NMR in Aqueous Alkaline Environments Inwood J., *$Mawhinney R.C.
09:20 02325 Hydrogen@Metal Core-shell Cluster Species: Towards Efficient In-cage Storage *$Naumkin F.Y., Wales D.J.
09:40 02326 Computational Investigation of Co-Transport Mechanisms in the AmtB Ammonium Transporter Wang S., *$Lamoureux G.
10:00 Coffee Break
10:20 02327 Understanding the Microscopic Details of Acid Dissociation Thomas V., Iftimie R.
10:40 02328 Electric Field-Effects on Proton Transfer Kinetics in Formic Acid Dimer Arabi A.A., Matta C.F.
11:00 02329 Molecular Insights on Solvent Quality toward a Polymer of Intrinsic Microporosity (PIM) Determined by Fluorescence Chen S., *$Duhamel J., Heinrich K., Bengtson G., Fritsch D.
11:20 02330 Competitive Nucleation in the Freezing of Nanoparticle Clusters *$Bowles R.K., Saika-Voivod I., Asuquo C.
11:40 02331 Mechanistic Studies of Ru(bipy)22+ and Ru(bipy)2CO2+ With Hydrocarbons at in the Gas Phase: Deydrogenation by Vibrationally Excited 16-Electron Complex Gholami A., *$Fridgen T.D.
12:00 02332 Deamination Reaction of Glutamine: A Computational Study Halim M., *Poirier R.A.
12:20 End of Session

PT2518a

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones

Organizer(s) - M. Ernzerhof
Chair(s) - Viktor Staroverov; Marcel Nooijen

08:00 02362 Linear-expansion Shooting Technique (LIST) for Accelerating Self-consistent Field Convergence *$Wang Y.A.
08:40 02334 Evaluation of Kinetic Energy from Model Density-Matrix Chakraborty D., $Ayers P.W.
09:00 02335 Two Electrons in a Two-dimensional Square Box: Explicitly Correlated Wavefunctions and Hidden Symmetries *Ryabinkin I.G., $Staroverov V.N.
09:20 02336 Correlation Energy Functionals Compatible With Exact Exchange *Perdew J.P.
10:00 Coffee Break
10:20 02337 Strong Correlations from Constrained Mean-Field Approaches Scuseria G.E.
11:00 02338 Describing Local Currents in Molecular Electron Transport *$Solomon G.C.
11:40 02339 Electron Currents from Born-Oppenheimer Wavefunctions *$Patchkovskii S.
12:00 02340 Extension of the Source-Sink Potential (SSP) Approach for Multi-channel Conductance Calculations Rocheleau P., *Ernzerhof M.
12:20 End of Session

PT8516d

Ultrafast Phenomena

Organizer(s) - P. Kambhampati; B. Siwick
Chair(s) - Pat Kambhampati

08:00 02341 A Theoretical Approach for Investigating the Mechanism of Ultrafast Acid Dissociation and Acid-Base Neutralization Reactions *$Iftimie R., Maurer P., Thomas V., Rivard U.
08:20 02342 Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy *$Scholes G.D.
09:00 02343 High Harmonic Generation in Atoms and Molecules Using 1.8 Micron Sub-Two-Cycle Laser Pulses *Légaré F., Schmidt B.E., Shiner A.D., Corkum P.B., Villeneuve D.M., Kieffer J.C.
09:20 02344 Excited State Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain Ab Initio Studies Prezhdo O.V.
10:00 Coffee Break
10:20 02345 Ultrafast at Liquid Interfaces Eisenthal K.B., $Rao Y.
11:00 02346 Surface-induced False Carrier Multiplication and Multicarrier Recombination Signals in Semiconductor Quantum Dots Tyagi P., *$Kambhampati P.
11:20 02347 How Chemical Structure Controls the Ultrafast Formation of Polaron Pairs in Donor-Acceptor Conjugated Copolymers *Da Como E., Tautz R., Feldmann J., Scherf U.
11:40 02348 Multiple-Quantum Coherent Optical Spectroscopy *$Nelson K.A.
12:20 End of Session


Thursday PM

PT11516e

General Session

Organizer(s) - G. Peslherbe; P. Wiseman
Chair(s) - Matthew Paige

14:40 02349 Proton Transfer Reactions in Highly Charged Nanodroplets *$Consta S.C.
15:00 02350 Computational Studies Towards Understanding Morphology Controlled Copper Nanoparticle Synthesis *Daff T.D., de Leeuw N.H.
15:20 02351 Structures of Pb2+-Uracil Complexes by IRMPD Spectroscopy in the N-H/O-H Stretching Region Ali O.Y., *Fridgen T.D.
15:40 Coffee Break
16:00 02352 Complex Kinetics Induced by Bromine Removal in Bromate-Based Chemical Reactions Li J., *Wang J
16:20 02353 Free Radicals in "Green Solvents" *$Ghandi K.
16:40 02354 The Role of Gas-phase Decomposition Chemistry on Alloying of a Hot Tungsten Filament Using Silacyclobutane Molecules Tong L., Eustergerling B.D., Badran I., Tkalych A.J., *$Shi Y.J.
17:00 02355 Photophysical and Spectroscopic Studies of ZnTPP in a Room Temperature Ionic Liquid Szmytkowski J., Bond T., Paige M.F., Scott R.W.J., Steer R.P.
17:20 02356 Optoelectronic Control In Digital Lab-on-a-chip Systems *Nichols J., Collier C.M., $Wiltshire M., Born B., Landry E.L., Ahmadi A., Holzman J.F.
17:40 02357 Coupling Between Quantum Dot and Quantum Shell in CdSe/ZnS/CdSe Heteronanocrystals Dias E.A., $Kambhampati P.
18:00 End of Session

PT2518a

Electronic Structure Theory: Addressing Existing Challenges and Adding New Ones

Organizer(s) - M. Ernzerhof
Chair(s) - Paul Ayers

14:40 02358 Two Channel Conduction Through Polyacenes via the Source-Sink Potential Hamiltonian *$Dumont R.S.
15:20 02359 Non-local Uniform Electron Gas based Functionals for Real Systems *$Cuevas-Saavedra R., Ayers P.W.
15:40 Coffee Break
16:00 02333 Challenges for Density-Functional Theory *$Johnson E.R.
16:40 02361 Accurate van der Waals Coefficients From Density Functional Theory *Ruzsinszky A.
17:20 02360 The Assessment of a Nonempirical DFT Functional for van der Waals Complexes at Nonequilibrium Geometries Arabi A.A., Becke A.D.
17:40 02363 Towards Quantum Chemical NMR Chemical Shifts of Proteins Frank A., Onila I., Möller H.M., *$Exner T.E.
18:00 End of Session

PT8516d

Ultrafast Phenomena

Organizer(s) - P. Kambhampati; B. Siwick
Chair(s) - Bradley Siwick

14:40 Kevin Kubarych

15:20 02364 Mechanism of Charge Generation by Photoexcitation of Semicrystalline Semiconductor Polymers Paquin F., Latini G., Sakowicz M., Karesenti P.-L., Stinglin N., *$Silva C.
15:40 Coffee Break
16:00 02365 Making the "Molecular Movie": First Frames...Coming Features Miller R.J.D.
16:40 02366 Time-Resolved Imaging of Purely Valence Electron Dynamics During a Chemical Reaction Hockett P., Clarkin O.J., Stolow A.
17:20 02367 Countering Decoherence in the Quantum Control of Molecular Processes Brumer P.
18:00 End of Session


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