Faculty members in the Department of Chemistry and Biochemistry have active research programs in a variety of areas, including synthetic inorganic and organic chemistry, materials science, surface science, solid-state chemistry and biological chemistry.

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Submissions from 2019

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L-tryptophan adsorption differentially changes the optical behaviour of pseudo-enantiomeric cysteine-functionalized quantum dots: Towards chiral fluorescent biosensors, Faezeh Askari, Abbas Rahdar, and John F. Trant

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The K2(9-ethylguanine)122+ quadruplex is more stable to unimolecular dissociation than the K(9-ethylguanine)8+ quadruplex in the gas phase: a BIRD, energy resolved SORI-CID, IRMPD spectroscopic, and computational study, Mohammad Azargun, Paul J. Meister, James Gauld, and Travis D. Fridgen

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Neuro and hepatic toxicological profile of (S)-2,4-diaminobutanoic acid in embryonic, adolescent and adult zebrafish, Rosa-Maria Ferraiuolo, Daniel Meister, Dominique Leckie, Jonathan Franke, Lisa A. Porter, and John F. Trant

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Oligomerization of 3-substituted quinolines by catalytic activity of soybean peroxidase as a wastewater treatment. Product formation and computational studies, Neda Mashhadi, Keith Taylor, Nihar Biswas, Paul Meister, and James Gauld

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Unnatural Amino Acids Improve Affinity and Modulate Immunogenicity: Developing Peptides to Treat MHC Type II Autoimmune Disorders, Daniel Meister, S. Maryamdokht Taimoory, and John F. Trant

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Halogen bonding and host–guest chemistry between N-alkylammonium resorcinarene halides, diiodoperfluorobutane and neutral guests, Fangfang Pan, Mohadeseh Dashti, Michael R. Reynolds, Kari Rissanen, John F. Trant, and Ngong Kodiah Beyeh

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Synthesis, physical characterization, antifungal and antibacterial activity of oleic acid-capped nanomagnetite and cobalt-doped nanomagnetite, Abbas Rahdar, Hamid Beyzaei, Mohsen Saadat, Xiao Yu, and John F. Trant

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Adsorption of bovine serum albumin (BSA) by bare magnetite nanoparticles with surface oxidative impurities that prevent aggregation, Somayeh Rahdar, Abbas Rahdar, Shahin Ahmadi, and John F. Trant

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A H2AX–CARP-1 Interaction Regulates Apoptosis Signaling Following DNA Damage, Sreeja C. Sekhar, Jaganathan Venkatesh, Vino T. Cheriyan, Magesh Muthu, Edi Levi, Hadeel Assad, Paul Meister, Vishnu V. Undyala, James W. Gauld, and Arun K. Rishi

Submissions from 2018

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Unraveling the Critical Role Played by Ado762′OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase, Mohamed M. Aboelnga, John J. Hayward, and James W. Gauld

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Metal-Interface-Elastomer (MINE) Structures for Stretchable Electronics, Tricia Carmichael, Akhil Vohra, Kory Schlingman, and R. Stephen Carmichael

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Solution Deposition of Conformal Gold Coatings on Knitted Fabric for E-Textiles and Electroluminescent Clothing, Tricia Carmichael, Yunyun Wu, Sara S. Mechael, and Yiting Chen

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An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds, Sahar Nikoo, Paul Meister, John Hayward, and James Gauld

Submissions from 2017

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Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM Investigation, Mohamed M. Aboelnga and James Gauld

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A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS, Mohamed M. Aboelnga, John Hayward, and James Gauld

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Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Investigation, Mohamed M. Aboelnga, John Hayward, and James Gauld

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Structural variations in the dithiadiazolyl radicals p-ROC6F4CNSSN (R = Me, Et, nPr, nBu): A case study of reversible and irreversible phase transitions in p-EtOC6F4CNSSN, Yassine Beldjoudi, Rui Sun, Ana Arauzo, Javier Campo, Robert J. Less, and Jeremy M. Rawson

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A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx, Hisham Mohammed Mohammed Dokainish, Daniel J. Simard, and James Gauld

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Synthesis and reductive chemistry of bimetallic and trimetallic rare-earth metallocene hydrides with (C5H4SiMe3)1− ligands, Megan T. Dumas, Guo P. Chen, Jasper Y. Hu, Mitchell A. Nascimento, Jeremy M. Rawson, Joseph W. Ziller, Filipp Furche, and William J. Evans

Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, I. Tuñón, V. Moliner (Eds.). The Royal Society of Chemistry Publishing, UK (2017), James Gauld

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Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase, Bogdan F. Ion, Mohamed M. Aboelnga, and James Gauld

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Synthesis of bis(trithio)phosphines by oxidative transfer of phosphorus(I), Stephanie C. Kosnik, Maxemilian C. Nascimento, Jeremy M. Rawson, and Charles L.B. Macdonald

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Inclusion of a dithiadiazolyl radical in a seemingly non-porous solid, Varvara I. Nikolayenko,; Leonard J. Barbour; Ana Arauzo; Javier Campo; Jeremy M. Rawson; and Delia A. Haynes

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Nicholas Reactions of Alkynyl- and Alkenyltrifluoroborates, Brent St. Onge and James R. Green

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Pretransfer Editing in Threonyl-tRNA Synthetase: Roles of Differential Solvent Accessibility and Intermediate Stabilization, Wanlei Wei, James Gauld, and Gerald Monard

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Computational insights into substrate binding and catalytic mechanism of the glutaminase domain of glucosamine-6-phosphate synthase (GlmS), Wanlei Wei, Gerald Monard, and James Gauld

Submissions from 2016

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Transparent, Stretchable, and Conductive SWNT Films Using Supramolecular Functionalization and Layer-by-Layer Self-Assembly, Tricia B. Carmichael, Akhil Vohra, R. Stephen Carmichael, Patigul Imin, Mokhtar Imit, Jagan Singh Meena, and Alex Adronov

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Reinventing Butyl Rubber for Stretchable Electronics, Tricia B. Carmichael, Akhil Vohra, Heather L. Filiatrault, Stanley Amyotte, R. Stephen Carmichael, Natalie D. Suhan, Siegers Conrad, Lorenzo Ferrari, and Gregory J E Davidson

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Developing the Surface Chemistry of Transparent Butyl Rubber for Impermeable Stretchable Electronics, Tricia Carmichael, Akhil Vohra, and R. Stephen Carmichael

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Insights from molecular dynamics on substrate binding and effects of active site mutations in Delta1-pyrroline-5-carboxylate dehydrogenase, Bogdan F. Ion, Mohamed M. Aboelnga, and James W. Gauld

Submissions from 2015

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A Self-Assembled, Low-Cost, Microstructured Layer for Extremely Stretchable Gold Films, Tricia Carmichael, Heather L. Filiatrault, R. Stephen Carmichael, and Rachel A. Boutette

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Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B), Hisham Mohammed Mohammed Dokainish and James Gauld

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Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA Synthetase, Grant B. Fortowsky, Daniel J. Simard, Mohamed M. Aboelnga, and James Gauld

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Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA Synthetase, Grant B. Fortowsky, Daniel J. Simard, Mohamed M. Aboelnga, and James W. Gauld

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Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is inactivated by S-sulfuration in vitro, Artur Pawel Jarosz, Wanlei Wei, James Gauld, Janeen Auld, Filiz Ozcan, Mutay Aslan, and Bulent Mutus

Submissions from 2014

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An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors, Mohamed M. Aboelnga, M K. Awad, James Gauld, and M Mustafa

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Characterization of a Homolog of DEAD-box RNA Helicases in Toxoplasma gondii as a Marker of Cytoplasmic mRNP Stress Granules., Sirinart Ananvoranich

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Sustained Translational Repression of Lactate Dehydrogenase 1 in Toxoplasma gondii Bradyzoites is Conferred by a Small Regulatory RNA Hairpin., Sirinart Ananvoranich

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The Potential of Quinoline Derivatives for the Treatment of Toxoplasma gondii Infection., Sirinart Ananvoranich

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Utilization of inherent miRNAs in functional analyses of Toxoplasma gondii genes, Sirinart Ananvoranich, Anna K. Crater, and Emad Manni

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Synthesis of Tenuifolin via Intramolecular Nicholas Reaction, Sinisa Djurdjevic and James R. Green

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Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues, Hisham Mohammed Mohammed Dokainish, Bogdan F. Ion, and James Gauld

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Activated Cyclopropanes: A Remarkable Breadth of Recent Chemistry, James R. Green and Victor Snieckus

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A Multi-Scale Computational Study on the Mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic), Bogdan F. Ion, Erum Kazim, and James Gauld

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Novel Analogue of Colchicine Induces Selective Pro-Death Autophagy and Necrosis in Human Cancer Cells, Kristen Elizabeth Larocque, Pamela Ovadje, Sinisa Djurdjevic, Mariam Mehdi, James R. Green, and Siyaram Pandey

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The catalytic formation of leukotriene C4: a critical step in inflammatory processes, Corey A. MacDonald, Eric Andre Bushnell, James Gauld, and Russell J. Boyd

Submissions from 2013

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Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study, Eric Andre Bushnell, Rami Gherib, and James Gauld

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Gaining insight into the chemistry of lipoxygenases: a computational investigation into the catalytic mechanism of (8R)-lipoxygenase, Eric Andre Bushnell, Riam Jamil, and James Gauld

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A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper., Phil De Luna, Eric Andre Bushnell, and James Gauld

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A Molecular Dynamics Examination on Mutation-Induced Catalase Activity in Coral Allene Oxide Synthase, Phil De Luna, Eric Andre Bushnell, and James Gauld

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Nicholas Reactions in the Synthesis of Dicobalt Dibenzocyclooctyne Complexes, Sinisa Djurdjevic and James R. Green

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A Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study of the Catalytic Reductase Mechanism of Methionine Sulfoxide Reductase A: Formation and Reduction of a Sulfenic Acid, Hisham Mohammed Mohammed Dokainish and James Gauld

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Multi-Scale Computational Enzymology: Enhancing Our Understanding of Enzymatic Catalysis, Rami Gherib, Hisham Mohammed Mohammed Dokainish, and James Gauld

Submissions from 2012

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Model Iron−Oxo Species and the Oxidation of Imidazole: Insights into the Mechanism of OvoA and EgtB?, Eric Andre Bushnell, Grant B. Fortowsky, and James Gauld

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An assessment of pure, hybrid, meta, and hybrid‐meta GGA density functional theory methods for open‐shell systems: The case of the nonheme iron enzyme 8R–LOX, Eric Andre Bushnell and James Gauld

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Molecular Dynamics Investigation into Substrate Binding and Identity of the Catalytic Base in the Mechanism of Threonyl-tRNA Synthetase, Eric Andre Bushnell, WenJuan Huang, Jorge Llano, and James Gauld

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Alkynedicobalt Complexes in gamma-Carbonyl Cations and Cycloheptynedicobalt Complexes, James R. Green

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Alkynedicobalt Complexes in γ-Carbonyl Cations and Cycloheptynedicobalt Complexes, James R. Green

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Bicatalytic Allylation–Cross-Metathesis Reactions as γ-Carbonyl Cation Equivalents, Jake R. Henkie, Sugadar Dhaliwal, and James R. Green

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Tautomerization in the UDP-Galactopyranose Mutase Mechanism: A DFT-Cluster and QM/MM Investigation, WenJuan Huang and James Gauld

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A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums, Bogdan F. Ion, Eric Andre Bushnell, Phil De Luna, and James Gauld

Submissions from 2011

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Dehydrotropylium-Co2(CO)6 Ion. Generation, Reactivity and Evaluation of Cation Stability, Sheida Amiralaei, James Gauld, and James R. Green

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Toxoplasma gondii: Inhibitory Activity and Encystation Effect of Securinine and Pyrrolidine Derivatives on Toxoplasma Growth., Sirinart Ananvoranich

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The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen‐III decarboxylase, Eric Andre Bushnell, Edvin Erdtman, Jorge Llano, Leif A. Eriksson, and James Gauld

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Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase, Edvin Erdtman, Eric Andre Bushnell, James Gauld, and Leif A. Eriksson

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CO2 Production in the Bromate-1,4-Cyclohexanedione Oscillatory Reaction, Jiamin Feng, James R. Green, Samuel A. Johnson, and Jichang Wang

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Synthesis of ‘Spacer’-Naproxen [2-(6-Methoxybiphenylen-2-yl)propanoic Acid] and -Isonaproxen [2-(7-Methoxybiphenylen-2-yl)propanoic Acid], Juan A. González Gómez, James R. Green, and Peter C. Vollhardt

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The α-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacylation: A New Version of Substrate-Assisted Catalysis Predicted by Hybrid DFT, WenJuan Huang, Eric Andre Bushnell, Christopher S. Francklyn, and James Gauld

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Vinylogous Nicholas Reactions in the Synthesis of Icetexane, Faveline, and Related Ring Systems, Izabela Kolodziej and James R. Green

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A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study, Jesse J. Robinet, Hisham Mohammed Mohammed Dokainish, David J. Paterson, and James Gauld

Submissions from 2010

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Silencing of Tachyzoite Enolase 2 Alters Nuclear Targeting of Bradyzoite Enolase 1 in Toxoplasma gondii., Sirinart Ananvoranich

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Intramolecular Nicholas Reactions in the Synthesis of Dibenzocycloheptanes. Synthesis of Allocolchicine NSC 51046 and Analogues and the Formal Synthesis of (−)-Allocolchicine, Sinisa Djurdjevic, Fei Yang, and James R. Green

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Computational Insights into the Mechanism of Porphobilinogen Synthase, Edvin Erdtman, Eric Andre Bushnell, James Gauld, and Leif A. Eriksson

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A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase, WenJuan Huang, Jorge Llano, and James Gauld

Redox Mechanism of Glycosidic Bond Hydrolysis Catalyzed by 6-Phospho-α-glucosidase: A DFT Study, WenJuan Huang, Jorge Llano, and James Gauld

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Nicholas Reactions in the Construction of Cyclohepta[de]naphthalenes and Cyclohepta[de]naphthalenones. The Total Synthesis of Microstegiol, RAFIQ TAJ and James R. Green

Submissions from 2009

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A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB, Haining Liu and James Gauld

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Protonation of guanine quartets and quartet stacks: insights from DFT studies, Haining Liu and James Gauld

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Cyclohepta[de]naphthalenes and the Rearranged Abietane Framework of Microstegiol via Nicholas Reaction Chemistry, Rafiq A. Taj, Anusha Abhayawardhana, and James R. Green

Submissions from 2008

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Generation and reactivity of the dehydrotropylium-Co(2)(CO)(6) ion, Sheida Amiralaei and James R. Green

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Substrate-assisted Catalysis in the Aminoacyl Transfer Mechanism of Histidyl−tRNA Synthetase: A Density Functional Theory Study, Haining Liu and James Gauld

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A Density Functional Theory Investigation on the Mechanism of the Second Half-Reaction of Nitric Oxide Synthase, Jesse J. Robinet, Kyung-Bin Cho, and James Gauld

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DFT Investigation on the Mechanism of the Deacetylation Reaction Catalyzed by LpxC, Jesse J. Robinet and James Gauld

Submissions from 2007

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A Computational Study on the Interaction of the Nitric Oxide Ions NO+ and NO- with the Side Groups of the Aromatic Amino Acids, Jesse J. Robinet, Cristina Baclu, Kyung-Bin Cho, and James Gauld

Submissions from 2006

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Lewis and protic acid mediated Nicholas reactions of 3-acetoxycyclohept-1-en-4-ynedicobalt hexacarbonyl: site selectivity of nucleophile incorporation, Joseph DiMartino and James R. Green

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Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus Ribozyme, Haining Liu, Jesse J. Robinet, Sirinart Ananvoranich, and James Gauld

Submissions from 2005

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Benzocycloheptynedicobalt complexes by intramolecular Nicholas reactions, Y. Ding and James R. Green

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Intramolecular Pauson-Khand reactions of cycloheptynedicobalt complexes, Ahmed B. Mohamed, James R. Green, and Jason Masuda

Submissions from 2004

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Mono- and disubstitutions of (hepta-2,5-diyne-1,7-diol) bis(dicobalt) derivatives - Selectivity in Nicholas reactions, Richard Guo, Romelo Gibe, and James R. Green

Submissions from 2003

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Tethered 2+2+2 cycloaddition reactions of cobalt-cycloheptyne complexes, A. B. Mohamed and James R. Green

Submissions from 2002

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Synthesis of cyclophanetetrayne complexes from bis(propargyldicobalt) dication equivalents, R. Gibe and James R. Green

Submissions from 2001

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Cycloheptenyne dicobalt hexacarbonyl complexes by ring closing metathesis, James R. Green

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Tandem 4+3 cycloaddition/nucleophilic trapping reactions of butyne-1,4-diether dicobalt hexacarbonyl complexes, Yafan Lu and James R. Green

Submissions from 1999

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One step synthesis of [7]metacyclophanediyne complexes from bis(propargyldicobalt) dication equivalents, R. Guo and James R. Green

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4+3 and Fluorinative 4+3 Cycloadditions of Alkyne 1,4-Diether Dicobalt Complexes, M. M. Patel and James R. Green

Submissions from 1998

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Cycloheptyne-cobalt complexes via allylation of stabilized gamma-carbonyl cations, James R. Green

Submissions from 1997

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Combined Ion Mobility/Time-of-Flight Mass Spectrometry Study of Electrospray-Generated Ions, R. Guevremont, K.W. Michael Siu, J. Wang, and L. Ding

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Collision-induced dissociation of 30 m/z unit wide windows of electrospray-generated ions sampled under lens conditions of nominally zero potential gradient, F. Ke, R. Guevremont, and K.W. Michael Siu

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Complexes of silver(I) with peptides and proteins as produced in electrospray mass spectrometry, H. Li, K.W. Michael Siu, R. Guevremont, and J.C.Y. Le Blanc

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Synthesis, Photophysics, and Electrochemistry of Ruthenium(II) Polypyridine Complexes with Crown Ether Pendants, V. W. Yam, V.W. Lee, F. Ke, and K.W. Michael Siu