Chemistry Scholarly Works
Browse by
Recent Submissions
-
Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water
(AIP Publishing, 2017-10-03)General approaches for directly calculating the temperature dependence of dynamical quantities from simulations at a single temperature are presented. The method is demonstrated for self-diffusion and OH reorientation in ... -
Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations
(AIP Publishing, 2017-06-15)Many of water’s remarkable properties arise from its tendency to form an intricate and robust hydrogen bond network. Understanding the dynamics that govern this network is fundamental to elucidating the behavior of pure ... -
Tests for, origins of, and corrections to non-Gaussian statistics. The dipole-flip model
(AIP Publishing, 2017-04-21)Linear response approximations are central to our understanding and simulations of nonequilibrium statistical mechanics. Despite the success of these approaches in predicting nonequilibrium dynamics, open questions remain. ... -
Dual role of polyphosphoric acid-activated nitroalkanes in oxidative peri-annulations: efficient synthesis of 1,3,6,8-tetraazapyrenes
(Royal Society of Chemistry, 2017-06-08)A highly efficient synthetic method for expeditious and selective assembly of tetraazopyrenes (TAPy) is reported, based on the novel reaction of electrophilically activated nitroalkanes with aromatic amines. Remarkably, ... -
Vaccine Elicitation of High Mannose-Dependent Neutralizing Antibodies against the V3-Glycan Broadly Neutralizing Epitope in Nonhuman Primates
(Elsevier, 2017-02-28)Induction of broadly neutralizing antibodies (bnAbs) that target HIV-1 envelope (Env) is a goal of HIV-1 vaccine development. A bnAb target is the Env third variable loop (V3)-glycan site. To determine whether immunization ... -
Rapid LC-MS Based High-Throughput Screening Method, Affording No False Positives or False Negatives, Identifies a New Inhibitor for Carbonic Anhydrase
(Nature Research, 2017-09-04)Developing effective high-throughput screening (HTS) methods is of paramount importance in the early stage of drug discovery. While rugged and robust assays may be easily developed for certain enzymes, HTS assays designed ... -
Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle
(American Chemical Society, 2017-06-21)Reliance on hepatitis C virus (HCV) replicon systems and protein-based screening assays has led to treatments that target HCV viral replication proteins. The model does not encompass other viral replication cycle steps ... -
High-Throughput Screening, Discovery, and Optimization to Develop a Benzofuran Class of Hepatitis C Virus Inhibitors
(American Chemical Society, 2015-09-02)Using a high-throughput, cell-based HCV luciferase reporter assay to screen a diverse small-molecule compound collection (~300 000 compounds), we identified a benzofuran compound class of HCV inhibitors. The optimization ... -
Human Copper-Dependent Amine Oxidases
(Elsevier, 2014-03-15)Copper amine oxidases (CAOs) are a class of enzymes that contain Cu2+ and a tyrosine-derived quinone cofactor, catalyze the conversion of a primary amine functional group to an aldehyde, and generate hydrogen peroxide and ... -
Quinone-catalyzed oxidative deformylation: synthesis of imines from amino alcohols
(Beilstein-Institut, 2017-12-28)A new method for imine synthesis by way of quinone-catalyzed oxidative deformylation of 1,2-amino alcohols is reported. A wide range of readily accessible amino alcohols and primary amines can be reacted to provide N-protected ... -
Single rhodium atoms anchored in micropores for efficient transformation of methane under mild conditions
(Nature Publishing Group, 2018-03-26)Catalytic transformation of CH4 under a mild condition is significant for efficient utilization of shale gas under the circumstance of switching raw materials of chemical industries to shale gas. Here, we report the ... -
Discrete microfluidics for the isolation of circulating tumor cell subpopulations targeting fibroblast activation protein alpha and epithelial cell adhesion molecule
(Nature Publishing Group, 2017-07-25)Circulating tumor cells consist of phenotypically distinct subpopulations that originate from the tumor microenvironment. We report a circulating tumor cell dual selection assay that uses discrete microfluidics to select ... -
Two-frequency CARS imaging by switching fiber laser excitation
(Wiley Periodicals, Inc., 2018-01)To fully exploit the power of coherent Raman imaging, techniques are needed to image more than one vibrational frequency simultaneously. We describe a method for switching between two vibrational frequencies based on a ... -
KU’s First Woman of Chemistry, Mary Elvira Weeks, A History of Our Historian
(University of Kansas, Department of Chemistry, 1999)Mary Elvira Weeks (1892–1975) was the first woman to earn a PhD in chemistry at the University of Kansas and the first woman on the chemistry faculty there (1921–1944), attaining the rank of associate professor in 1937. ... -
Regiodivergent condensation of 5-alkoxycarbonyl-1H-pyrrol-2,3-diones with cyclic ketazinones en route to spirocyclic scaffolds
(Beilstein, 2017-10-19)The condensation of 5-alkoxycarbonyl-1H-pyrrolediones with cyclic ketazinones was systematically investigated. It was discovered that the regioselectivity of this reaction can be easily swapped between two alternative ... -
Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory
(American Chemical Society, 2017-09-27)Femtosecond stimulated Raman scattering (FSRS) probes the structural dynamics of molecules in electronically excited states by following the evolution of the vibrational spectrum. Interpreting the dynamics requires accurate ... -
Directed Rh(I)-Catalyzed Asymmetric Hydroboration of Prochiral 1-Arylcycloprop-2-ene-1-carboxylic Acid Derivatives
(Wiley, 2017-12-19)A full account on rhodium-catalyzed asymmetric, directed hydroboration of functionalized prochiral cyclopropenes affording enantiomerically enriched cyclopropylboronates is reported. The scope and limitations of two alternate ... -
Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface
(AIP Publishing, 2016-09-23)In this work, we examine the effect of surface structure on the heterogeneous nucleation of Pb crystals from the melt at a Cu substrate using molecular-dynamics (MD) simulation. In a previous work [Palafox-Hernandez et ... -
Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study
(AIP Publishing, 2016-06)The time-resolved parallel artificial membrane permeability assay with fluorescence detection and comprehensive computer simulations are used to study the passive permeation of three aromatic dipeptides—N-acetyl-phenylalanineamide ... -
Managing Coordination in Multiteam Systems: Integrating Micro and Macro Perspectives
(Academy of Management, 2016)Multiteam systems (i.e., teams of teams) are frequently used to deal with complex and demanding challenges that require several teams’ joint efforts. However, achieving effective horizontal coordination across component ...
RSS 1.0