March Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group

Nandi, A., Qu, C., & Bowman, J. M. (2019). Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 ConfigurationsJournal of chemical theory and computation.

Davies Group

Davies, H.M.L., Chennamadhavuni, S., Martin, T.J., Childers, S.R. (2019). U.S. Patent Application No. 15 /145,323

Evangelista Group

Li, C., & Evangelista, F. A. (2019). Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization GroupAnnual review of physical chemistry70.

Hill Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Lian Group

Li, Q., Liu, Q., Schaller, R. D., & Lian, T. (2019). Reducing Optical Gain Threshold in Two-Dimensional CdSe Nanoplatelets by Giant Oscillator Strength Transition EffectThe journal of physical chemistry letters.

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Lynn Group

Taran, O., Patel, V., & Lynn, D. (2019). Small Molecules Reaction Network That Models ROS Dynamic of the RhizosphereChemical Communications.

Musaev Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Salaita Group

Sylber, C., Petree, J., Baker, N., Salaita, K., & Wongtrakool, C. (2019). 3582 Scavenger Receptor Expression is Differentially Affected by DNAzyme-Gold Nanoparticle ConjugatesJournal of Clinical and Translational Science3(s1), 20-21.

Wuest Group

Scharnow, A. M., Solinski, A. E., & Wuest, W. M. (2019). Targeting S. mutans biofilms: a perspective on preventing dental cariesMedChemComm.

Post, S., Shapiro, J., & Wuest, W. (2019). Connecting iron acquisition and biofilm formation in the ESKAPE pathogens as a strategy for combatting antibiotic resistanceMedChemComm.

February Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Conticello Group

Kreutzberger, M. A., Hughes, S., Conticello, V., & Egelman, E. H. (2019). Structural Studies of the T-and RP4-Pili using Cryo-EMBiophysical Journal116(3), 573a.

Dunham Group

Mehrani, A., Hoffer, E. D., Goralski, T. D., Keiler, K. C., Dunham, C. M., & Stagg, S. (2019). Investigating the Structural Mechanism of the Stalled Bacterial Ribosome Bound to a Drug that Targets Trans-TranslationBiophysical Journal116(3), 573a-574a.

Nguyen, H. A., Hoffer, E. D., & Dunham, C. M. (2019). Importance of tRNA anticodon loop modification and a conserved, noncanonical anticodon stem pairing in tRNAProCGG for decodingJournal of Biological Chemistry, jbc-RA119.

Schureck, M. A., Meisner, J., Hoffer, E. D., Wang, D., Onuoha, N., Ei Cho, S., … & Dunham, C. M. (2019). Structural basis of transcriptional regulation by the HigA antitoxinMolecular microbiology.

Heaven Group

Khvatov, N. A., Zagidullin, M. V., Tolstov, G. I., Medvedkov, I. A., Mebel, A. M., Heaven, M. C., & Azyazov, V. N. (2019). Product Channels of the reactions of O2 (b1Σg+)Chemical Physics.

Hill Group

Hill, C., & Sullivan, K. (2019). U.S. Patent Application No. 16/061,327.

Lian Group

Lian, T., Koper, M. T., Reuter, K., & Subotnik, J. E. (2019). Special Topic on Interfacial Electrochemistry and Photo (electro) catalysis.

Musaev Group

Gair, J., Haines, B. E., Filatov, A. S., Musaev, D. G., & Lewis, J. C. (2019). Di-Palladium Complexes are Active Catalysts for Mono-N-Protected Amino Acid Accelerated Enantioselective CH Functionalization.

Salaita Group

Brockman, J. M., & Salaita, K. (2019). Mechanical Proofreading: A General Mechanism to Enhance the Fidelity of Information Transfer Between Cells Phys. 7: 14. doi: 10.3389/fphy.

Blanchard, A., & Salaita, K. (2019). Autochemophoretic DNA Motors Generate 100+ Piconewton ForcesBiophysical Journal116(3), 292a-293a.

Rao, T. C., Ma, V. P. Y., Urner, T. M., Grandhi, S., Salaita, K., & Mattheyses, A. L. (2019). EGFR Activation Enables Increased Integrin Forces and Organization of Mature Focal AdhesionsBiophysical Journal116(3), 413a.

Quach, M. E., Combs, D., Salaita, K., & Li, R. (2019). Force-Induced Unfolding of a Mechanosensory Domain in Platelet Glycoprotein (Gp) Ib-IX under Solution and Adherent ConditionsBiophysical Journal116(3), 376a.

Weinert Group

Cary, S. P., Boon, E. M., Weinert, E., Winger, J. A., & Marletta, M. A. (2019). U.S. Patent Application No. 10/202,428.

 

December Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group

Babikov, D., Benoit, D., Bowman, J., Burd, T., Clary, D., Donovan, R., … & Kirrander, A. (2018). Quantum dynamics of isolated molecules: general discussionFaraday discussions.

Ban, L., Bowman, J., Bradforth, S., Chambaud, G., Dracinsky, M., Fischer, I., … & McCoy, A. B. (2018). Molecules in confinement in liquid solvents: general discussionFaraday discussions.

Qu, C., & Bowman, J. M. (2018). Assessing the Importance of the H2 (H2O) 2 3-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with ExperimentThe Journal of Physical Chemistry A.

Davies Group

Fu, J., Ren, Z., Bacsa, J., Musaev, D. G., & Davies, H. M. (2018). Desymmetrization of cyclohexanes by site-and stereoselective C–H functionalizationNature564(7736), 395.

Dyer Group

Zhao, J., Su, H., Vansuch, G. E., Liu, Z., Salaita, K., & Dyer, R. B. (2018). Localized Nanoscale Heating Leads to Ultrafast Hydrogel Volume-Phase TransitionACS nano.

Heaven Group

Kaledin, L. A., Kaledin, A. L., & Heaven, M. C. (2019). The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eVJournal of computational chemistry40(2), 430-446.

Kindt Group

Zhang, X., Arce, J. G., & Kindt, J. T. (2018). Derivation of micelle size-dependent free energies of aggregation for octyl phosphocholine from molecular dynamics simulationFluid Phase Equilibria.

Lynn Group

McGill, T. L., Williams, L. C., Mulford, D. R., Blakey, S. B., Harris, R. J., Kindt, J. T., … & Powell, N. L. (2018). Chemistry Unbound: Designing a New Four-Year Undergraduate CurriculumJournal of Chemical Education.

Musaev Group

Fu, J., Ren, Z., Bacsa, J., Musaev, D. G., & Davies, H. M. (2018). Desymmetrization of cyclohexanes by site-and stereoselective C–H functionalizationNature564(7736), 395.

Salaita Group

Zhao, J., Su, H., Vansuch, G. E., Liu, Z., Salaita, K., & Dyer, R. B. (2018). Localized Nanoscale Heating Leads to Ultrafast Hydrogel Volume-Phase TransitionACS nano.

November Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group:

Chen, Q., & Bowman, J. M. (2018). Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?Physical Chemistry Chemical Physics.

Yang, B., Zhang, P., Chen, Q., Stancil, P., Bowman, J. M., Naduvalath, B., & Forrey, R. C. (2018). Inelastic Vibrational Dynamics of CS in Collision with H2 Using a Full-dimensional Potential Energy SurfacePhysical Chemistry Chemical Physics.

Dunham Group:

Hong, S., Sunita, S., Maehigashi, T., Hoffer, E. D., Dunkle, J. A., & Dunham, C. M. (2018). Mechanism of tRNA-mediated+ 1 ribosomal frameshiftingProceedings of the National Academy of Sciences115(44), 11226-11231.

Rivera, S., Young, P. G., Hoffer, E. D., Vansuch, G. E., Metzler, C. L., Dunham, C. M., & Weinert, E. E. (2018). Structural Insights into Oxygen-Dependent Signal Transduction within Globin Coupled SensorsInorganic chemistry.

Hoffer, E. D., Maehigashi, T., Fredrick, K., & Dunham, C. M. (2018). Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscodingNucleic Acids Research.

Hill Group:

Sullivan, K. P., Wieliczko, M., Kim, M., Yin, Q., Collins-Wildman, D. L., Mehta, A. K., … & Hill, C. L. (2018). Speciation and Dynamics in the [Co4V2W18O68] 10-/Co (II) aq/CoOx Catalytic Water Oxidation SystemACS Catalysis.

Kaledin, A. L., Troya, D., Karwacki, C. J., Balboa, A., Gordon, W. O., Morris, J. R., … & Musaev, D. G. (2018). Key Mechanistic Details of Paraoxon Decomposition by Polyoxometalates: Critical Role of Para-Nitro SubstitutionChemical Physics.

Lian Group:

Clark, M. L., Ge, A., Videla, P. E., Rudshteyn, B., Miller, C. J., Song, J., … & Kubiak, C. P. (2018). CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric FieldsJournal of the American Chemical Society.

Lutz Group:

Williams, E., Jung, S. M., Coffman, J. L., & Lutz, S. (2018). Pore engineering for enhanced mass transport in encapsulin nano-compartmentsACS synthetic biology.

Musaev Group:

Kaledin, A. L., Troya, D., Karwacki, C. J., Balboa, A., Gordon, W. O., Morris, J. R., … & Musaev, D. G. (2018). Key Mechanistic Details of Paraoxon Decomposition by Polyoxometalates: Critical Role of Para-Nitro Substitution. Chemical Physics.

Salaita Group:

Hong, J., Ge, C., Jothikumar, P., Yuan, Z., Liu, B., Bai, K., … & Palin, A. (2018). A TCR mechanotransduction signaling loop induces negative selection in the thymusNature Immunology, 1.

Weinert Group

Rivera, S., Young, P. G., Hoffer, E. D., Vansuch, G. E., Metzler, C. L., Dunham, C. M., & Weinert, E. E. (2018). Structural Insights into Oxygen-Dependent Signal Transduction within Globin Coupled SensorsInorganic chemistry.

Fontaine, B. M., Duggal, Y., & Weinert, E. E. (2018). Exploring the Links Between Nucleotide Signaling and Quorum Sensing Pathways in Regulating Bacterial VirulenceACS infectious diseases.

Wuest Group:

Kontos, R. C., Schallenhammer, S. A., Bentley, B. S., Morrison, K. R., Feliciano, J. A., Tasca, J. A., … & Minbiole, K. P. (2018). An Investigation Into Rigidity‐Activity Relationships in bisQAC Amphiphilic AntisepticsChemMedChem.

Shapiro, J. A., Varga, J. J., Parsonage, D., Walton, W., Redinbo, M. R., Ross, L. J., … & Goldberg, J. B. (2018). Identification of Specific and Non‐specific Inhibitors of Bacillus anthracis Type III Pantothenate Kinase (PanK)ChemMedChem.

Kilgore, M. B., Morrison, K. R., Wuest, W. M., & Chandler, J. D. (2018). Influence of pH on the reactions of heme peroxidase-derived oxidants with R19SFree Radical Biology and Medicine128, S101-S102.

October Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group:

Nandi, A., Qu, C., & Bowman, J. M. (2018). Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol. Journal of computational chemistry.

Davies Group:

Davies, H. M., Itami, K., & Stoltz, B. M. (2018). New directions in natural product synthesisChemical Society Reviews.

Evangelista Group:

Huang, Y., Xu, Z., Jin, S., Li, C., Warncke, K., Evangelista, F. A., … & Egap, E. (2018). Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure and Excited State DynamicsChemistry of Materials.

Heaven Group

Torbin, A., Pershin, A., Zagidullin, M., Heaven, M., Mebel, A., & Azyazov, V. (2018). Ozone recovery in the presence of CO and N2O. In MATEC Web of Conferences(Vol. 209, p. 00016). EDP Sciences.

Tolstov, G. I., Zagidullin, M. V., Khvatov, N. A., Medvedkov, I. A., Mebel, A. M., Heaven, M. C., & Azyazov, V. N. (2018). Measurements of rate constants of O2 (b) quenching by CH4, NO, N2O at temperatures 300-800 K. In MATEC Web of Conferences(Vol. 209, p. 00006). EDP Sciences.

Heaven, M. C. (2018, October). Optically pumped rare gas lasers (Conference Presentation). In High-Power Lasers: Technology and Systems, Platforms, and Effects II(Vol. 10798, p. 1079806). International Society for Optics and Photonics.

Heemstra Group

Wilson, C. J., Bommarius, A. S., Champion, J. A., Chernoff, Y. O., Lynn, D. G., Paravastu, A. K., … & Heemstra, J. M. (2018). Biomolecular Assemblies: Moving from Observation to Predictive DesignChemical reviews.

Morris, F. D., Peterson, E. M., Heemstra, J. M., & Harris, J. M. (2018). Single-Molecule Kinetic Investigation of Cocaine-Dependent Split-Aptamer AssemblyAnalytical chemistry.

Hill Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticlesJournal of computational chemistry.

Ke Group

Wang, P., & Ke, Y. (2018). Attack on the Cell Membrane: The Pointy Ends of DNA Nanostructures Lead the Way.

Wang, D., Song, J., Wang, P., Pan, V., Zhang, Y., Cui, D., & Ke, Y. (2018). Design and operation of reconfigurable two-dimensional DNA molecular arraysNature protocols, 1.

Kindt Group

Patel, L. A., & Kindt, J. T. (2018). Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy LandscapeJournal of computational chemistry.

Guo, Z., & Kindt, J. T. (2018). Partitioning of Size-mismatched Impurities to Grain Boundaries in 2-d Solid Hard Sphere MonolayersLangmuir.

Lian Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticlesJournal of computational chemistry.

Huang, Y., Xu, Z., Jin, S., Li, C., Warncke, K., Evangelista, F. A., … & Egap, E. (2018). Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure and Excited State DynamicsChemistry of Materials.

Lynn Group

Wilson, C. J., Bommarius, A. S., Champion, J. A., Chernoff, Y. O., Lynn, D. G., Paravastu, A. K., … & Heemstra, J. M. (2018). Biomolecular Assemblies: Moving from Observation to Predictive DesignChemical reviews.

Musaev Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles. Journal of computational chemistry.

Haines, B. E., Nelson, B. M., Grandner, J. M., Kim, J., Houk, K. N., Movassaghi, M., & Musaev, D. G. (2018). Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-PairingJournal of the American Chemical Society.

Wuest Group

Ernouf, G., Wilt, I., Zahim, S., & Wuest, W. M. (2018). Epoxy isonitriles, a unique class of antibiotics–Synthesis of their metabolites and biological investigationsChemBioChem.