Submissions from 2015
The Use of Graphene Oxide As a Fixed Charge Carrier in Ion-Selective Electrodes, Glen O'Neil, Maria Fouskaki, Samuel P. Kounaves, and Nikos A. Chaniotakis (2015)
Direct Identification and Analysis of Heavy Metals in Solution (Hg, Cu, Pb, Zn, Ni) by Use of in Situ Electrochemical X-Ray Fluorescence, Glen O'Neil, Mark E. Newton, and Julie V. Macpherson (2015)
Enzyme-Substrate Binding Kinetics Indicate that Photolyase Recognizes an Extrahelical Cyclobutane Thymidine Dimer, Johannes Schelvis, Xuling Zhu, and Yvonne Gindt (2015)
A Family of Rare Earth Molybdenum Bronzes: Oxides Consisting of Periodic Arrays of Interacting Magnetic Units, Lynn Schneemeyer, Theo Siegrist, Tiglet Besara, M. Lundberg, Jifeng Sun, and David J. Singh (2015)
Mechanisms and Energetics of Free Radical Initiated Disulfide Bond Cleavage in Model Peptides and Insulin by Mass Spectrometry, Chang Ho Sohn, Jinshan Gao, Daniel A. Thomas, Tae Young Kim, William A. Goddard, and Jesse L. Beauchamp (2015)
Views from Academia and Industry on Skills Needed for the Modern Research Environment, Cigdem P. Talgar and Nina Goodey (2015)
Submissions from 2014
Structure-Activity Studies of (-)-Epigallocatechin Gallate Derivatives As HCV Entry Inhibitors, Rohit Bhat, Amna T. Adam, Jungeun Jasmine Lee, Gaspard Deloison, Yves Rouillé, Karin Séron, and David Rotella (2014)
Towards the Discovery of Drug-Like Epigallocatechin Gallate Analogs As Hsp90 Inhibitors, Rohit Bhat, Amna T. Adam, Jungeun Jasmine Lee, Thomas A. Gasiewicz, Ellen C. Henry, and David Rotella (2014)
Progress in the Discovery and Development of Heat Shock Protein 90 (Hsp90) Inhibitors, Rohit Bhat, Sreedhar R. Tummalapalli, and David Rotella (2014)
Analytical First-Order Molecular Properties and Forces Within the Adiabatic Connection Random Phase Approximation, Asbjörn M. Burow, Jefferson E. Bates, Filipp Furche, and Hendrik Eshuis (2014)
207Pb and 119Sn Solid-State NMR and Relativistic Density Functional Theory Studies of the Historic Pigment Lead-Tin Yellow Type I and Its Reactivity in Oil Paintings, Jaclyn Catalano, Anna Murphy, Yao Yao, Fahri Alkan, Nicholas Zumbulyadis, Silvia A. Centeno, and Cecil Dybowski (2014)
Nuclear Magnetic Resonance Spectra and 207pb Chemical-Shift Tensors of Lead Carboxylates Relevant to Soap Formation in Oil Paintings, Jaclyn Catalano, Yao Yao, Anna Murphy, Nicholas Zumbulyadis, Silvia A. Centeno, and Cecil Dybowski (2014)
Understanding Soap Formation in Paint Films by 207Pb, 119Sn and 13C Solid-State NMR, Jaclyn Catalano, Yao Yao, Anna Murphy, Nicholas Zumbulyadis, Silvia A. Centeno, and Cecil Dybowski (2014)
On the Factors that Control the Reactivity of Meta-Benzynes, Jinshan Gao, Bartłomiej J. Jankiewicz, Jennifer Reece, Huaming Sheng, Christopher J. Cramer, John J. Nash, and Hilkka I. Kenttämaa (2014)
Electrochemical X-Ray Fluorescence Spectroscopy for Trace Heavy Metal Analysis: Enhancing X-Ray Fluorescence Detection Capabilities by Four Orders of Magnitude, Laura A. Hutton, Glen O'Neil, Tania L. Read, Zoë J. Ayres, Mark E. Newton, and Julie V. MacPherson (2014)
FDE-vDW: A Van Der Waals Inclusive Subsystem Density-Functional Theory, Ruslan Kevorkyants, Hendrik Eshuis, and Michele Pavanello (2014)
Evidence of Martian Perchlorate, Chlorate, and Nitrate in Mars Meteorite EETA79001Implications for Oxidants and Organics, Samuel P. Kounaves, Brandi L. Carrier, Glen O'Neil, Shannon T. Stroble, and Mark W. Claire (2014)
Identification of the Perchlorate Parent Salts At the Phoenix Mars Landing Site and Possible Implications, Samuel P. Kounaves, Nikos A. Chaniotakis, Vincent F. Chevrier, Brandi L. Carrier, Kaitlyn E. Folds, Victoria M. Hansen, Kyle M. McElhoney, Glen O'Neil, and Andrew W. Weber (2014)
Hollandites as a new class of multiferroics, S. Liu, A.R. Akbashev, X. Yang, X. Liu, Wanlu Li, L. Zhao, X. Li, A. Couzis, M.-G. Han, Y. Zhu, L. Krusin-Elbaum, J. Li, L. Huang, S.J.L. Billinge, J.E. Spanier, and S. O'Brien (2014)
Electrochemistry of Aqueous Colloidal Graphene Oxide On Pt Electrodes, Glen O'Neil, Andrew W. Weber, Raluca Buiculescu, Nikolaos A. Chaniotakis, and Samuel P. Kounaves (2014)
Hydrogen Bonding Constrains Free Radical Reaction Dynamics At Serine and Threonine Residues in Peptides, Daniel A. Thomas, Chang Ho Sohn, Jinshan Gao, and Jesse L. Beauchamp (2014)
Unusual Structure-Energy Correlations in Intramolecular Diels-Alder Reaction Transition States, Justyna M. Żurek, Robert L. Rae, Martin J. Paterson, and Magnus Bebbington (2014)
Submissions from 2013
Structural Evidence: A Single Charged Residue Affects Substrate Binding in Cytochrome P450 BM-3, Jaclyn Catalano, Kianoush Sadre-Bazzaz, Gabriele A. Amodeo, Liang Tong, and Ann McDermott (2013)
Biomimetic Reagents for the Selective Free Radical and Acid-Base Chemistry of Glycans: Application to Glycan Structure Determination by Mass Spectrometry, Jinshan Gao, Daniel A. Thomas, Chang Ho Sohn, and Jesse L. Beauchamp (2013)
Temporally Overlapped But Uncoupled Motions in Dihydrofolate Reductase Catalysis, C. Tony Liu, Lin Wang, Nina Goodey, Philip Hanoian, and Stephen J. Benkovic (2013)
Halogenation Effects in Intramolecular Furan Diels-Alder Reactions: Broad Scope Synthetic and Computational Studies, Robert L. Rae, Justyna M. Zurek, Martin J. Paterson, and Magnus Bebbington (2013)
The Discovery and Development of Boceprevir, David Rotella (2013)
Kinetic Mechanism of Indole-3-Glycerol Phosphate Synthase, Sandra Schlee, Susanne Dietrich, Tomasz Kurćon, Pamela Delaney, Nina Goodey, and Reinhard Sterner (2013)
The spectral properties of (-)-epigallocatechin 3-O-gallate (EGCG) fluorescence in different solvents: Dependence on solvent polarity, Vladislav Snitsarev, Michael N. Young, Ross M.S. Miller, and David P. Rotella (2013)
Theoretical Models for Electrochemical Impedance Spectroscopy and Local Ζ-Potential of Unfolded Proteins in Nanopores, Michael J. Vitarelli and David Talaga (2013)
Submissions from 2012
Electron Correlation Methods Based On the Random Phase Approximation, Hendrik Eshuis, Jefferson E. Bates, and Filipp Furche (2012)
Basis Set Convergence of Molecular Correlation Energy Differences Within the Random Phase Approximation, Hendrik Eshuis and Filipp Furche (2012)
Ion-Molecule Reactions for the Differentiation of Primary, Secondary and Tertiary Hydroxyl Functionalities in Protonated Analytes in a Tandem Mass Spectrometer, Mingkun Fu, Penggao Duan, Jinshan Gao, and Hilkka I. Kenttämaa (2012)
HPLC/APCI Mass Spectrometry of Saturated and Unsaturated Hydrocarbons by Using Hydrocarbon Solvents As the APCI Reagent and HPLC Mobile Phase, Jinshan Gao, Benjamin C. Owen, David J. Borton, Zhicheng Jin, and Hilkka I. Kenttämaa (2012)
Gold(I)-Catalysed Synthesis of Cyclic Sulfamidates by Intramolecular Allene Hydroamination, Mari C.M. Higginbotham and Magnus Bebbington (2012)
Substituent Effects on the Nonradical Reactivity of 4-Dehydropyridinium Cation, Bartłomiej J. Jankiewicz, Jinshan Gao, Jennifer N. Reece, Nelson R. Vinueza, Padmaja Narra, John J. Nash, and Hilkka I. Kenttämaa (2012)
Synthesis of (L)-4-Fluorotryptophan, David Konas, Drilona Seci, and Safa Tamimi (2012)
Stability and Lifetime of Potassium Solid-Contact Ion Selective Electrodes for Continuous and Autonomous Measurements, Kyle McElhoney, Glen O'Neil, Nikos A. Chaniotakis, and Samuel P. Kounaves (2012)
Recent Results in Protein Kinase Inhibition for Tropical Diseases, David Rotella (2012)
DPD Simulation of Protein Conformations: From Α-Helices to Β-Structures, Aleksey Vishnyakov, David Talaga, and Alexander V. Neimark (2012)
Submissions from 2011
Human P38 Mitogen-Activated Protein Kinase Inhibitor Drugs Inhibit Plasmodium Falciparum Replication, Michael J. Brumlik, Standwell Nkhoma, Mark J. Kious, George R. Thompson, Thomas F. Patterson, John Siekierka, Tim J.C. Anderson, and Tyler J. Curiel (2011)
A Parameter-Free Density Functional that Works for Noncovalent Interactions, Hendrik Eshuis and Filipp Furche (2011)
Laser-Induced Acoustic Desorption/ Atmospheric Pressure Chemical Ionization Mass Spectrometry, Jinshan Gao, David J. Borton, Benjamin C. Owen, Zhicheng Jin, Matt Hurt, Lucas M. Amundson, Jeremy T. Madden, Kuangnan Qian, and Hilkka I. Kenttämaa (2011)
Development of a Fluorescently Labeled Thermostable DHFR for Studying Conformational Changes Associated with Inhibitor Binding, Nina Goodey, M. T. Alapa, Diane F. Hagmann, S. G. Korunow, A. K. Mauro, K. S. Kwon, and S. M. Hall (2011)
The Synthesis and Cyclic Voltammetry of Select Ferrocene Piano-Stool Isocyanide Complexes, Brian Humphrey, Raidiri E. Castilo, Amy H. Vega, Argelia Feliciano, and Marjorie E. Squires (2011)
Laboratory Analysis of Vitamin C in Vegetables Served in Eldercare Facilities and Evaluation of Related Public Nutrient Database Information, David Konas, Charles Feldman, Bhavna Anand, Jacqueline Piemonte, Cynthia Garay, Elizabeth Silverthorne, and Shahla M. Wunderlich (2011)
Catalytic Contributions from Remote Regions of Enzyme Structure, Jeeyeon Lee and Nina Goodey (2011)
Carbon-Nanofiber-Based Nanocomposite Membrane As a Highly Stable Solid-State Junction for Reference Electrodes, Glen O'Neil, Raluca Buiculescu, Samuel P. Kounaves, and Nikos A. Chaniotakis (2011)
Carbon Disulfide Reagent Allows the Characterization of Nonpolar Analytes by Atmospheric Pressure Chemical Ionization Mass Spectrometry, Benjamin C. Owen, Jinshan Gao, David J. Borton, Lucas M. Amundson, Enada F. Archibold, Xiaoli Tan, Khalid Azyat, Rik Tykwinski, Murray Gray, and Hilkka I. Kenttämaa (2011)
The Role of a Brugia Malayi P38 MAP Kinase Ortholog (Bm-MPK1) in Parasite Anti-Oxidative Stress Responses, Akruti Patel, Agnieszka Nawrocka Chojnowski, Katie Gaskill, William De Martini, Ronald L. Goldberg, and John Siekierka (2011)
Determining Nanocapillary Geometry from Electrochemical Impedance Spectroscopy Using a Variable Topology Network Circuit Model, Michael J. Vitarelli, Shaurya Prakash, and David Talaga (2011)
Evidence from Thermodynamics that DNA Photolyase Recognizes a Solvent-Exposed CPD Lesion, Thomas J. Wilson, Matthew A. Crystal, Meredith C. Rohrbaugh, Kathleen P. Sokolowsky, and Yvonne Gindt (2011)
Evidence for Concerted Electron Proton Transfer in Charge Recombination Between FADH- and 306Trp• in Escherichia Coli Photolyase, Agnieszka A. Zieba, Caroline Richardson, Carlos Lucero, Senghane D. Dieng, Yvonne Gindt, and Johannes Schelvis (2011)
Submissions from 2010
A 1,1′-Ferrocenyl Phosphine-Borane: Synthesis, Structure and Evaluation in Rh-Catalyzed Hydroformylation, Magnus Bebbington, Sébastien Bontemps, Ghenwa Bouhadir, Martin J. Hanton, Robert P. Tooze, Hendrick Van Rensburg, and Didier Bourissou (2010)
WS-50030 [7-{4-[3-(1H-Inden-3-Yl)Propyl]Piperazin-1-Yl}-1,3-Benzoxazol- 2(3H)-One]a Novel Dopamine D2 Receptor Partial Agonist/Serotonin Reuptake Inhibitor with Preclinical Antipsychotic-Like and Antidepressant-Like Activity, Julie Adams Brennan, Radka Graf, Steven M. Grauer, Rachel L. Navarra, Claudine M. Pulicicchio, Zoë A. Hughes, Qian Lin, Caitlin Wantuch, Sharon Rosenzweig-Lipson, Farhana Pruthi, Margaret Lai, Deborah Smith, Wouter Goutier, Martina Van De Neut, Albert J. Robichaud, David Rotella, Rolf W. Feenstra, Chris Kruse, Pierre Broqua, Chad E. Beyer, Andrew C. McCreary, Mark H. Pausch, and Karen L. Marquis (2010)
Analysis of Measured and Calculated Raman Spectra of Indole, 3-Methylindole, and Tryptophan On the Basis of Observed and Predicted Isotope Shifts, Senghane D. Dieng and Johannes Schelvis (2010)
Fast Computation of Molecular Random Phase Approximation Correlation Energies using Resolution of the Identity and Imaginary Frequency Integration, Hendrik Eshuis, Julian Yarkony, and Filipp Furche (2010)
Role of Small Oligomers on the Amyloidogenic Aggregation Free-Energy Landscape, Xianglan He, Jason T. Giurleo, and David Talaga (2010)
Highly Sensitive and Selective Dopamine Biosensor Fabricated with Silanized Graphene, Shifeng Hou, Marc Kasner, Shujun Su, Krutika Patel, and Robert Cuellari (2010)
Formation of Highly Stable Dispersions of Silane-Functionalized Reduced Graphene Oxide, Shifeng Hou, Shujun Su, Marc Kasner, Pratik Shah, Krutika Patel, and Clemonne John Madarang (2010)
The Distribution of DNA Translocation Times in Solid-State Nanopores, Jiali Li and David Talaga (2010)
Apicomplexa, Trypanosoma and Parasitic Nematode Protein Kinases As Antiparasitic Therapeutic Targets, Fina Liotta and John Siekierka (2010)
In Vitro Formation of Amyloid from Α-Synuclein is Dominated by Reactions at Hydrophobic Interfaces, Jeremy Pronchik, Xianglan He, Jason T. Giurleo, and David Talaga (2010)
Peroxisomal Plant 3-Ketoacyl-CoA Thiolase Structure and Activity are Regulated by a Sensitive Redox Switch, Valerie E. Pye, Caspar E. Christensen, Jim Dyer, Susan Arent, and Anette Henriksen (2010)
Spectroscopic and Thermodynamic Comparisons of Escherichia Coli DNA Photolyase and Vibrio Cholerae Cryptochrome 1, Kathleen Sokolowsky, Maire Newton, Carlos Lucero, Bradley Wertheim, Jaryd Freedman, Frank Cortazar, Jennifer Czochor, Johannes Schelvis, and Yvonne Gindt (2010)
How Penetrable Are Thioalkyl Self-Assembled Monolayers?, Carla Waring, P. A J Bagot, Magnus Bebbington, Minna T. Räisänen, Manfred Buck, Matthew L. Costen, and Kenneth G. McKendrick (2010)
Potent Dihydroquinolinone Dopamine D2 Partial Agonist/Serotonin Reuptake Inhibitors for the Treatment of Schizophrenia, Yinfa Yan, Ping Zhou, David Rotella, Rolf Feenstra, Chris G. Kruse, Jan Hendrik Reinders, Martina van der Neut, Margaret Lai, Jean Zhang, Dianne M. Kowal, Tikva Carrick, Karen L. Marquis, Mark H. Pausch, and Albert J. Robichaud (2010)
Submissions from 2009
Dielectric Response of Tantalum Oxide Subject to Induced Ion Bombardment During Oblique Sputter Deposition, S. C. Barron, M. M. Noginov, D. Werder, Lynn Schneemeyer, and R. B. Van Dover (2009)
Stabilised Phosphazides, Magnus Bebbington and Didier Bourissou (2009)
Cloning, Expression and Purification of an Acetoacetyl Coa Thiolase from Sunflower Cotyledon, Jim Dyer, Anthony Maina, Iris D. Gomez, Melissa Cadet, Silke Oeljeklaus, and Anke C. Schiedel (2009)
The Influence of Initial Conditions On Charge Transfer Dynamics, Hendrik Eshuis and Troy Van Voorhis (2009)
Tetrahydrocarbazole-Based Serotonin Reuptake Inhibitor/Dopamine D2 Partial Agonists for the Potential Treatment of Schizophrenia, David Rotella, Geraldine R. McFarlane, Alexander Greenfield, Cristina Grosanu, Albert J. Robichaud, Rajiah Aldrin Denny, Rolf W. Feenstra, Sara Núñez-García, Jan Hendrik Reinders, Martina van der Neut, Andrew McCreary, Chris G. Kruse, Kelly Sullivan, Farhana Pruthi, Margaret Lai, Jean Zhang, Dianne M. Kowal, Tikva Carrick, Steven M. Grauer, Rachel L. Navarra, Radka Graf, Julie Brennan, Karen L. Marquis, and Mark H. Pausch (2009)
Antibiotic Resistance in Mycobacterium Tuberculosis. Peroxidase Intermediate Bypass Causes Poor Isoniazid Activation by the S315G Mutant of M. Tuberculosis Catalase-Peroxidase (Katg), Javier Suarez, Kalina Ranguelova, Johannes Schelvis, and Richard S. Magliozzo (2009)
Information-Theoretical Analysis of Time-Correlated Single-Photon Counting Measurements of Single Molecules, David Talaga (2009)
Single-Molecule Protein Unfolding in Solid State Nanopores, David Talaga and Jiali Li (2009)
Role of the Oxyferrous Heme Intermediate and Distal Side Adduct Radical in the Catalase Activity of Mycobacterium Tuberculosis Katg Revealed by the W107F Mutant, Xiangbo Zhao, Shengwei Yu, Kalina Ranguelova, Javier Suarez, Leonid Metlitsky, Johannes Schelvis, and Richard S. Magliozzo (2009)
Submissions from 2008
Contributions of the 8-Methyl Group to the Vibrational Normal Modes of Flavin Mononucleotide and Its 5-Methyl Semiquinone Radical, Azaria S. Eisenberg and Johannes Schelvis (2008)
Dynamics of Molecules in Strong Oscillating Electric Fields Using Time-Dependent Hartree-Fock Theory, Hendrik Eshuis, Gabriel G. Balint-Kurti, and Frederick R. Manby (2008)
Β-Lactoglobulin Assembles into Amyloid through Sequential Aggregated Intermediates, Jason T. Giurleo, Xianglan He, and David Talaga (2008)
Global Fitting without a Global Model: Regularization Based On the Continuity of the Evolution of Parameter Distributions, Jason T. Giurleo and David Talaga (2008)
Allosteric Regulation and Catalysis Emerge Via a Common Route, Nina Goodey and Stephen J. Benkovic (2008)
Fluoride Ion Chelation by a Bidentate Phosphonium/Borane Lewis Acid, Todd W. Hudnall, Young Min Kim, Magnus Bebbington, Didier Bourissou, and François P. Gabbaï (2008)
Differences in a Conformational Equilibrium Distinguish Catalysis by the Endothelial and Neuronal Nitric-Oxide Synthase Flavoproteins, Robielyn P. Ilagan, Mauro Tiso, David Konas, Craig Hemann, Deborah Durra, Russ Hille, and Dennis J. Stuehr (2008)
Effect of the Cyclobutane Cytidine Dimer On the Properties of Escherichia Coli DNA Photolyase, Anar K. Murphy, Margaret Tammaro, Frank Cortazar, Yvonne Gindt, and Johannes Schelvis (2008)
Tranilast: A Pharmaceutical Candidate for Reduction of Adhesions Using a Novel Approach, Janel Petrilli, Scott Wadsworth, Kevin Cooper, Kathleen E. Rodgers, John Siekierka, and Gere S. DiZerega (2008)
Separation and Analysis of Dynamic Stokes Shift with Multiple Fluorescence Environments: Coumarin 153 in Bovine Β-Lactoglobulin a, Jeremy Pronchik, Jason T. Giurleo, and David Talaga (2008)
Impact of Distal Side Water and Residue 315 On Ligand Binding to Ferric Mycobacterium Tuberculosis Catalase - Peroxidase (Katg), Kalina Ranguelova, Javier Suarez, Leonid Metlitsky, Shengwei Yu, Shelly Zev Brejt, Sidney Zelig Brejt, Lin Zhao, Johannes Schelvis, and Richard S. Magliozzo (2008)
Medicinal Chemistry - XXth International Symposium. Lead Finding Strategies and Kinase Selectivity, David Rotella (2008)
Medicinal Chemistry - XXth International Symposium. Natural Products and Neurodegenerative Diseases, David Rotella (2008)
Submissions from 2007
Photoisomerizable Heterodienes Derived from a Phosphine Borane, Magnus Bebbington, Sébastien Bontemps, Ghenwa Bouhadir, and Didier Bourissou (2007)
Ambiphilic Compounds: Synthesis and Structure of a Phosphane-Borane with a Flexible Diphenyl Ether Tether, Magnus Bebbington, Ghenwa Bouhadir, and Didier Bourissou (2007)
Structural Studies Examining the Substrate Specificity Profiles of PC-PLCBc Protein Variants, Aaron P. Benfield, Nina Goodey, Lauren T. Phillips, and Stephen F. Martin (2007)
3,3′,5,5′-Tetramethylbiphenyl-4,4′-Dicarbonitrile, Doyle Britton and Saliya Desilva (2007)
The High-Resolution NMR Structure of the R21A Spc-SH3:P41 Complex: Understanding the Determinants of Binding Affinity by Comparison with Abl-SH3, Salvador Casares, Eiso Ab, Hendrik Eshuis, Obdulio Lopez-Mayorga, Nico A.J. Van Nuland, and Francisco Conejero-Lara (2007)
New Advances of Asymmetric Cyclopropanation Reactions Using Chiral Metal Catalysts, Jinshan Gao, Qing Hua Bian, Hong Chao Guo, and Min Wang (2007)
Efficient Soluble Polymer-Supported Tartrate/Ti Catalyst for Asymmetric Oxidation of Prochiral Sulfides, Jinshan Gao, Hongchao Guo, Shangzhong Liu, and Min Wang (2007)
Redox Titration of Ferricyanide to Ferrocyanide with Ascorbic Acid: Illustrating the Nernst Equation and Beer-Lambert Law, Tina H. Huang, Gail Salter, Sarah L. Kahn, and Yvonne Gindt (2007)
Modification of the Active Site of Mycobacterium Tuberculosis KatG after Disruption of the Met-Tyr-Trp Cross-Linked Adduct, Sofia M. Kapetanaki, Xiangbo Zhao, Shengwei Yu, Richard S. Magliozzo, and Johannes Schelvis (2007)
Protein Free Energy Landscapes Remodeled by Ligand Binding, Troy C. Messina and David Talaga (2007)
Reductase Domain of Drosophila Melanogaster Nitric-Oxide Synthase: Redox Transformations, Regulation, and Similarity to Mammalian Homologues, Sougata Sinha Ray, Rajib Sengupta, Mauro Tiso, Mohammad Mahfuzul Haque, Rupam Sahoo, David Konas, Kulwant Aulak, Michael Regulski, Tim Tully, Dennis J. Stuehr, and Sanjay Ghosh (2007)