Chemistry Scholarly Works: Recent submissions
Now showing items 141-160 of 629
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Generation and Characterization of a Bivalent HIV-1 Subtype C gp120 Protein Boost for Proof-of-Concept HIV Vaccine Efficacy Trials in Southern Africa
(Public Library of Science, 2016-07-21)The viral envelope glycoprotein (Env) is the major target for antibody (Ab)-mediated vaccine development against the Human Immunodeficiency Virus type 1 (HIV-1). Although several recombinant Env antigens have been evaluated ... -
Point charge embedding for ONIOM excited states calculations
(AIP Publishing, 2016-12-15)Hybrid quantum mechanical methods can assist in the interpretation and prediction of the electronic spectra of large molecular structures. In this work, we study the performance of the ONIOM (Our own N-layered Integrated ... -
Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods
(AIP Publishing, 2016-05)In this work, we present a simple approach to simulate absorption spectra from hybrid QM/QM calculations. The goal is to obtain reliable spectra for compounds that are too large to be treated efficiently at a high level ... -
Proton – hydride tautomerism in hydrogen evolution catalysis
(American Society for Biochemistry and Molecular Biology, 2016-04-17)Efficient generation of hydrogen from renewable resources requires development of catalysts that avoid deep wells and high barriers. Information about the energy landscape for H2 production can be obtained by chemical ... -
Improving the immunogenicity of native-like HIV-1 envelope trimers by hyperstabilization
(Elsevier, 2017-08-22)The production of native-like recombinant versions of the HIV-1 envelope glycoprotein (Env) trimer requires overcoming the natural flexibility and instability of the complex. The engineered BG505 SOSIP.664 trimer mimics ... -
Improving Brain Delivery of Biomolecules via BBB Modulation in Mouse and Rat: Detection using MRI, NIRF, and Mass Spectrometry
(Ivyspring International Publisher, 2017-06-08)There is an urgent need to develop new and alternative methods to deliver functional biomolecules to the brain for diagnosis and treatment of brain diseases. The goal of this study was to evaluate the activity of blood-brain ... -
Photocatalytic Aminodecarboxylation of Carboxylic Acids
(Wiley, 2016-07)Aminodecarboxylation of unactivated alkyl carboxylic acids has been accomplished utilizing an organic photocatalyst. This operationally simple reaction utilizes readily available carboxylic acids to chemoselectively generate ... -
Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein
(ACS Publications, 2016-05)Previous characterization of hemophores from Serratia marcescens (HasAs), Pseudomonas aeruginosa (HasAp) and Yersinia pestis (HasAyp) showed that hemin binds between two loops, where it is axially coordinated by H32 and ... -
Microfluidic Exosome Analysis toward Liquid Biopsy for Cancer
(Sage, 2016-08)Assessment of a tumor’s molecular makeup using biofluid samples, known as liquid biopsy, is a prominent research topic in precision medicine for cancer, due to its noninvasive property allowing repeat sampling for monitoring ... -
Spectroscopic and Computational Investigation of Low-Spin MnIII Bis(scorpionate) Complexes
(Wiley, 2016-06)Six-coordinate MnIII complexes are typically high-spin (S = 2), however, the scorpionate ligand, both in its traditional, hydridotris(pyrazolyl)borate form, Tp– and Tp*– (the latter with 3,5-dimethylpyrazole substituents) ... -
GlycoPep MassList: Software to Generate Massive Inclusion Lists for Glycopeptide Analyses
(Springer Verlag, 2017-01)Protein glycosylation drives many biological processes and serves as markers for disease; therefore, the development of tools to study glycosylation is an essential and growing area of research. Mass spectrometry can be ... -
Metal complexes with varying intramolecular hydrogen bonding networks
(Elsevier, 2013-03-01)Alfred Werner described the attributes of the primary and secondary coordination spheres in his development of coordination chemistry. To examine the effects of the secondary coordination sphere on coordination chemistry, ... -
2-Diazo-1-(4-hydroxyphenyl)ethanone: A Versatile Photochemical and Synthetic Reagent
(Royal Society of Chemistry, 2014-02)α-Diazo arylketones are well-known substrates for Wolff rearrangement to phenylacetic acids through a ketene intermediate by either thermal or photochemical activation. Likewise, α-substituted p-hydroxyphenacyl (pHP) esters ... -
The permeation of dynorphin A 1–6 across the blood brain barrier and its effect on bovine brain microvessel endothelial cell monolayer permeability
(Elsevier, 2012-12)Dynorphin A 1–17 (Dyn A 1–17) is an endogenous neuropeptide known to act at the kappa opioid receptor; it has been implicated in a number of neurological disorders, including neuropathic pain, stress, depression, and ... -
Enthalpy vs Entropy Driven Complexation of Homoallylic Alcohols by Rh(I) Complexes
(American Chemical Society, 2011-10-25)The thermodynamics of binding between several homoallylic alcohols and simple olefinic Rh(I) compounds was examined with 1H NMR spectroscopy and ITC. 1H NMR titrations revealed moderate binding of these alcohols with ... -
LipidomeDB Data Calculation Environment: Online Processing of Direct-Infusion Mass Spectral Data for Lipid Profiles
(Springer Verlag, 2011-09)LipidomeDB Data Calculation Environment (DCE) is a web application to quantify complex lipids by processing data acquired after direct infusion of a lipid-containing biological extract, to which a cocktail of internal ... -
Fuming Method for Micropatterning Structures on Langmuir- Blodgett Films
(American Chemical Society, 2009-05-05)Lipid monolayers of L-α-dipalmitoylphosphatidylcholine (DPPC) are used to pattern substrates using the Langmuir-Blodgett (LB) technique. Lipid monolayers are deposited onto a freshly cleaved mica surface or glass capillary ... -
Isotope Effects and Temperature Dependences in the Action of the Glucose Dehydrogenase of the Mesophilic Bacterium Bacillus megaterium
(Wiley, 2013-12-01)The glucose dehydrogenase of the mesophilic bacterium Bacillus megaterium (optimal growth around 35 °C) exhibits non-linear Eyring temperature dependences from 25 to 55 °C in its catalysis of the oxidation by hydride-transfer ... -
Partial cooperative unfolding in proteins as observed by hydrogen exchange mass spectrometry
(Taylor & Francis, 2013-01-01)Many proteins do not exist in a single rigid conformation. Protein motions, or dynamics, exist and in many cases are important for protein function. The analysis of protein dynamics relies on biophysical techniques that ... -
Methods development for Analysis of Partially Deglycosylated Proteins and Application to an HIV Envelope Protein Vaccine Candidate
(Elsevier, 2011-08)The work presented herein describes the first comprehensive analysis of a partially deglycosylated HIV vaccine candidate envelope protein (Env). The Env, JRFL gp140 ΔCF, with 27 potential glycosylation sites, was partially ...
