Works Published in 2017
Displaying works 201 - 220 of 280 in total
Sorted by most recent date added to the index first, which may not be the same as publication date order.
2017 journal article
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(6), 1286–1299.
MeSH headings : Ligands; Mitogen-Activated Protein Kinase 1 / antagonists & inhibitors; Mitogen-Activated Protein Kinase 1 / chemistry; Mitogen-Activated Protein Kinase 1 / metabolism; Molecular Dynamics Simulation; Protein Conformation; Protein Kinase Inhibitors / chemistry; Protein Kinase Inhibitors / metabolism; Protein Kinase Inhibitors / pharmacology; Quantitative Structure-Activity Relationship; Solvents / chemistry; Temperature
TL;DR:
This study represents the largest attempt to utilize MD-extracted chemical descriptors to characterize and model a series of bioactive molecules and showed that MD descriptors had little correlation with conventionally used 2D/3D descriptors, and were able to distinguish the most active ERK2 inhibitors from the moderate/weak actives and inactives.
(via Semantic Scholar)
doi.org (publisher)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
A small bandgap semiconductor, p-type MnV2O6, active for photocatalytic hydrogen and oxygen production
DALTON TRANSACTIONS, 46(32), 10657–10664.
TL;DR:
Both hydrogen and oxygen gas were observed as products during suspended-particle photocatalysis experiments under visible-light irradiation, and the rate and total moles of gas produced were found to increase with the reaction temperature.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
A Combined QCM and AFM Study Exploring the Nanoscale Lubrication Mechanism of Silica Nanoparticles in Aqueous Suspension
TRIBOLOGY LETTERS, 65(3).
Contributors: B. Acharya n, M. Chestnut n, A. Marek n, A. Smirnov n & J. Krim n
author keywords: QCM; Nanoscale roughness; Nano-additives; AFM; Fractal; SiO2; Electrokinetic phenomena
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2017 journal article
2-aminoimidazoles potentiate beta-lactam antimicrobial activity against Mycobacterium tuberculosis by reducing beta-lactamase secretion and increasing cell envelope permeability
PLoS One, 12(7).
Source: NC State University Libraries
Added: August 6, 2018
2017 journal article
Superconductivity Induced by Oxygen Doping in Y2O2Bi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56(34), 10123–10126.
author keywords: band structure; first-principles calculations; flat band; superconductivity; yttrium bismuth oxide
TL;DR:
The condition necessary for the "flat/steep" band model for superconductivity is satisfied in O-doped Y2 O2 Bi, and the preferred sites for doped O atoms are the centers of Bi4 squares in the Bi square net.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Structural Isosteres of Phosphate Groups in the Protein Data Bank
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(3), 499–516.
MeSH headings : Binding Sites; Cell Membrane / metabolism; Databases, Protein; Humans; Hydrophobic and Hydrophilic Interactions; Ligands; Models, Molecular; Phosphates / chemistry; Phosphates / metabolism; Protein Conformation
TL;DR:
A computational workflow to mine the Protein Data Bank for isosteric replacements that exist in different binding site environments but have not necessarily been identified and exploited in compound design found unexpected replacements that do not conserve charge or polarity.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Single-Domain Ferromagnet of Noncentrosymmetric Uniaxial Magnetic Ions and Magnetoelectric Interaction
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56(34), 10196–10199.
author keywords: ferromagnets; loss of inversion symmetry; magnetoelectric interaction; spin-orbit coupling; uniaxial magnetic ion
TL;DR:
It is shown that μ and p prefer an antiparallel arrangement, predict that Fe-doped CaZnOS is a single-domain ferromagnet like a bar magnet, and find the probable cause for the ferromaagnetism and weak magnetization hysteresis in Fe- doped hexagonal ZnO and ZnS at very low dopant concentrations.
(via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Polyketide Bioderivatization Using the Promiscuous Acyltransferase KirCII
ACS Synthetic Biology, 6(3), 421–427.
author keywords: antibiotic; kirromycin; polyketide synthase; trans-acyltransferase; engineering click chemistry
MeSH headings : Acyltransferases / metabolism; Anti-Bacterial Agents / metabolism; Bacteria / metabolism; Bacterial Proteins / metabolism; Polyketide Synthases / metabolism; Polyketides / metabolism; Pyridones / metabolism
TL;DR:
This work exploits the promiscuity of KirCII to generate new kirromycins with allyl- and propargyl-side chains in vivo, and the latter were utilized as educts for further modification by "click" chemistry.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: August 6, 2018
2017 journal article
Fine-Tuning the Properties of Doped Multifunctional Materials by Controlled Reduction of Dopants
CHEMISTRY-A EUROPEAN JOURNAL, 23(13), 2998–3001.
author keywords: biomedicine; dopants; luminescence; multifunctional materials; visible/near-IR absorption
TL;DR:
A strategy that enables the fine-tuning of a specific combination of properties by controlling the reduction of dopants is presented, demonstrated by optimizing the near-IR photoluminescence of strontium titanate SrTiO3 :Ni for potential applications in biomedicine for a range of absorbance in the visible/near-IR region.
(via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Charge Localization after Ultrafast Photoexcitation of a Rigid Perylene Perylenediimide Dyad Visualized by Transient Stark Effect
Journal of the American Chemical Society, 139(15), 5530–5537.
TL;DR:
The calculations illustrate the complexity of electronic structure in this strongly delocalized superchromophore and reflect the complications in the interpretation of transient absorption results when compared to steady-state approaches such as spectroelectrochemistry and model chromophore experiments such as photoinduced bimolecular charge transfer.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries, Crossref
Added: August 6, 2018
2017 journal article
Cationic rhenium ((III)) complexes: synthesis, characterization, and reactivity for hydrosilylation of aldehydes
Dalton Transactions (Cambridge, England : 2003), 46(14), 4609–4616.
TL;DR:
The catalytic efficiency for the hydrosilylation reaction of aldehydes using 4a has been demonstrated to be significantly more active than rhenium catalysts previously reported in the literature and the data suggest that electron-withdrawing substituents at the diamido amine ligand increase the catalysttic efficiency of the complexes.
(via Semantic Scholar)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2017 journal article
Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments
APPLIED SURFACE SCIENCE, 402, 108–113.
author keywords: Austenitic; Fe-Cr-Ni; Alloy; Stainless steel; Surface energy; Ab initio
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
CHEMICAL SCIENCE, 8(6), 4334–4339.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
The PeptideAtlas of the Domestic Laying Hen
JOURNAL OF PROTEOME RESEARCH, 16(3), 1352–1363.
author keywords: biomarkers; chicken; ovarian cancer; PeptideAtlas
MeSH headings : Acute-Phase Proteins / analysis; Animals; Biomarkers, Tumor / analysis; Chickens; Data Mining; Female; Proteome / analysis; Proteomics / methods
TL;DR:
A PeptideAtlas for the domestic chicken is presented, containing an extensive and robust collection of chicken tissue and plasma samples with substantial value for the chicken proteomics community for protein validation and design of downstream targeted proteome quantitation workflows.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Synthesis, photophysics and electronic structure of oxobacteriochlorins
NEW JOURNAL OF CHEMISTRY, 41(10), 3732–3744.
Contributors: M. Liu n, C. Chen n, D. Hood*, M. Taniguchi n , J. Diers *, D. Bocian *, D. Holten *, J. Lindsey n
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
14. Life Below Water
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2017 journal article
Simultaneous Voltammetric Measurements of Glucose and Dopamine Demonstrate the Coupling of Glucose Availability with Increased Metabolic Demand in the Rat Striatum
ACS Chemical Neuroscience, 8(2), 272–280.
author keywords: Biosensor; carbon fiber microelectrode; neuroenergetics; glucose oxidase; cocaine; fast-scan cyclic voltammetry
MeSH headings : Animals; Biophysics; Cocaine / pharmacology; Corpus Striatum / cytology; Corpus Striatum / diagnostic imaging; Corpus Striatum / drug effects; Corpus Striatum / metabolism; Dopamine / metabolism; Dopamine Antagonists / pharmacology; Dopamine Uptake Inhibitors / pharmacology; Drug Combinations; Electric Stimulation; Extracellular Fluid / metabolism; Glial Fibrillary Acidic Protein / metabolism; Glucose / metabolism; Hydrogen Peroxide / metabolism; Male; Microelectrodes; Raclopride / pharmacology; Rats; Rats, Sprague-Dawley; Tyrosine 3-Monooxygenase / metabolism
TL;DR:
This work evaluates several waveforms to enable the first simultaneous detection of endogenous glucose and dopamine at single recording sites, and directly demonstrates the coupling of glucose availability with increased metabolic demand.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018
2017 journal article
Sensitivity enhancement for membrane proteins reconstituted in parallel and perpendicular oriented bicelles obtained by using repetitive cross-polarization and membrane-incorporated free radicals
JOURNAL OF BIOMOLECULAR NMR, 67(2), 135–144.
author keywords: Oriented-sample NMR (OS-NMR); Sensitivity enhancement; Paramagnetic relaxation enhancement; Repetitive cross-polarization; Membrane proteins; Pf1; Spectroscopic assignment; Magnetically aligned bicelles
MeSH headings : Bacteriophage Pf1; Free Radicals / chemistry; Magnetic Resonance Spectroscopy / methods; Magnetic Resonance Spectroscopy / standards; Membrane Proteins / chemistry; Signal-To-Noise Ratio; Viral Proteins / chemistry
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2017 journal article
Novel 5-arylthio-5H-chromenopyridines as a new class of anti-fibrotic agents
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 27(5), 1129–1135.
author keywords: Chromenopyridines; Multi-component reactions; Liver fibrosis; Hepatitis C; Metal-drug interactions
MeSH headings : Hepacivirus / metabolism; Hepatitis C / complications; Humans; Liver Cirrhosis / etiology; Liver Cirrhosis / prevention & control; Pyrimidines / pharmacology; Viral Nonstructural Proteins / antagonists & inhibitors; Viral Nonstructural Proteins / genetics; Viral Nonstructural Proteins / metabolism
TL;DR:
A focused set of 5-arylthio-5H-chromenopyridines as a new class of anti-fibrotic agents is designed and synthesized and demonstrated that the compounds 3a and 3c show inhibitory activity towards human hepatic stellate cells (LX2) activation at 10μM.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2017 journal article
Multi-step excitation energy transfer engineered in genetic fusions of natural and synthetic light-harvesting proteins
Journal of the Royal Society Interface, 14(127).
Source: NC State University Libraries
Added: August 6, 2018
2017 review
Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry
[Review of ]. COORDINATION CHEMISTRY REVIEWS, 337, 97–111.
author keywords: Iron chemistry; Spin crossover; Density functional theory; ab initio methodology; Spin-state energetics; Multiconfigurational methods; Light-induced excited state spin trapping (LIESST)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
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