jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Iulia M. Lazar | Arba Karcini | Joshua R. S. Haueis
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-03-20)
Field: Chemistry — Spectroscopy

Mapping the Cell-Membrane Proteome to the Cancer Hallmarks Abstract The hallmarks of biological processes that underlie the development of cancer have been long recognized, yet, existing therapeutic treatments cannot prevent cancer from continuing to be one of the leading causes of death worldwide. This work was aimed at exploring the extent to which the cell-membrane proteins are implicated in triggering cancer hallmark processes, and assessing the ability to pinpoint novel therapeutic targets through a combined membrane proteome/cancer hallmark perspective. By using GO annotations, a database of human proteins associated broadly with ten cancer hallmarks was created. Cell-membrane cellular subfractions of SKBR3/HER2+ breast cancer cells used as a model system were analyzed by high resolution mass spectrometry, and high-quality proteins (FDR&lt;3 %) identified by at least two unique peptides were mapped to the cancer hallmark database. Over 1100 experimentally detected cell-membrane or cell-membrane associated proteins, representing ~8 % of the human cell-membrane proteome, were mapped to the hallmark database. Representative membrane constituents such as receptors, CDs, adhesion and transport proteins were distributed over the entire genome and present in every hallmark category. Sustained proliferative signaling/cell cycle, adhesion/tissue invasion, and evasion of immune destruction emerged as prevalent hallmarks represented by the membrane proteins. Construction of protein-protein interaction networks uncovered a high level of connectivity between the hallmark members, with some receptor (EGFR, ERBB2, FGFR, MTOR, CSF1R), antigen (CD44), and adhesion (MUC1) proteins being implicated in most hallmark categories. An illustrative subset of 116 hallmark proteins that included 44 oncogenes, 28 tumor suppressors, and 38 approved drug targets was subjected to a more in-depth analysis. The existing drug targets were implicated mainly in signaling processes. Network centrality analysis revealed that nodes with high degree, rather than betweenness, represent a good resource for informing the selection of putative novel drug targets. Through heavy involvement in supporting cancer hallmark processes, we show that the functionally diverse and networked landscape of cancer cell-membrane proteins fosters unique opportunities for guiding the development of novel therapeutic interventions, including multi-agent, immuno-oncology and precision medicine applications. Proteome ; Biology ; Cancer cell ; Membrane protein ; Cancer ; Cell biology ; Cell adhesion ; Cell ; Proteomics ; CD44 ; Cell surface receptor ; Bioinformatics ; Biochemistry ; Genetics ; Gene ; Membrane Advanced Proteomics Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research ; Receptor Mechanisms and Signaling
Authors: Guifu Si | Chen Tan | Min Chen | Changle Chen
Source: Angewandte Chemie (article, 2022-05-05)
Field: Chemistry — Organic Chemistry

A Cocatalyst Strategy to Enhance Ruthenium‐Mediated Metathesis Reactivity towards Electron‐Deficient Substrates Abstract Ruthenium‐mediated olefin metathesis has been widely applied for the synthesis of various organic molecules and polymers. Inspired by the cocatalyst strategy for olefin polymerization, here we demonstrate that the abstraction of a chloride ion from various commercially available ruthenium catalysts significantly enhances their reactivity towards electron‐deficient internal olefins. This cocatalyst strategy can be implemented in ethenolysis and cross‐metathesis reactions of FG‐CH=CH‐FG type substrates bearing electron‐withdrawing groups and the synthesis of telechelic polymers that can be converted to polyethylene‐like materials with closed‐loop recycling properties. The copolymerization of cyclic substrate with cycloolefins followed by hydrogenation afforded polyolefin materials with in‐chain break points. Interestingly, switchable catalysis was achieved in the absence and presence of a cocatalyst, which allowed the polymer microstructure and material properties to be fine‐tuned. Polyolefin ; Ruthenium ; Acyclic diene metathesis ; Reactivity (psychology) ; Metathesis ; Polymer ; Ring-opening metathesis polymerisation ; Catalysis ; Copolymer ; Polymerization ; Olefin fiber ; Polyethylene ; Polymer chemistry ; Chemistry ; Materials science ; Organic chemistry ; Combinatorial chemistry Synthetic Organic Chemistry Methods ; Organometallic Complex Synthesis and Catalysis ; biodegradable polymer synthesis and properties
Authors: Nitin H. Andhare | Danish Equbal | Arun K. Sinha
Source: Chemistry - An Asian Journal (article, 2022-08-12)
Field: Chemistry — Organic Chemistry

Coumarin as a Surrogate for the Protection‐group‐free Synthesis of <i>o</i>‐Hydroxy Stilbenes: Hydrolysis‐Decarboxylation‐Heck Coupling Reactions in One Pot The 2-hydroxystyrylbenzene scaffold is found in various compounds that are widely applicable in medicinal chemistry as well as material chemistry. Here, a successful attempt is made to develop a one-pot protocol for the synthesis of 2-hydroxystilbene derivatives via hydrolysis of natural coumarins followed by in situ decarboxylative Heck coupling with haloarenes. Fine tuning of the reaction conditions allowed exclusive formation of 2-hydroxystyrylbenzenes over other possible side products, i. e., benzofuran/substituted coumarins. Benzofuran ; Decarboxylation ; Heck reaction ; Chemistry ; Hydrolysis ; Organic chemistry ; Coumarin ; One-pot synthesis ; Combinatorial chemistry ; Palladium ; Catalysis Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Niklas von Wolff | Damien Tocqueville | Esther Nubret | Marc Robert | David Milstein
Source: ChemRxiv (preprint, 2022-01-05)
Field: Chemistry — Organic Chemistry

Electrification of a Milstein-type Catalyst for Alcohol Reformation Novel energy and atom efficiency processes will be keys to develop the sustainable chemical industry of the future. Electrification could play an important role, by allowing to fine-tune energy input and using the ideal redox agent: the electron. Here we demonstrate that a commercially available Milstein ruthenium cata-lyst (1) can be used to promote the electrochemical oxidation of ethanol to ethyl acetate and acetate, thus demonstrating the four electron oxidation under preparative conditions. Cyclic voltammetry and DFT-calculations are used to devise a possible catalytic cycle based on a thermal chemical step generating the key hydride intermediate. Successful electrification of Milstein-type catalysts opens pathway to use alcohols as renewable feedstock for the generation of esters and other key building blocks in organic chemistry, thus contributing to increase energy efficiency in organic redox chemistry. Catalysis ; Cyclic voltammetry ; Electrification ; Chemistry ; Redox ; Renewable energy ; Organic chemistry ; Electrochemistry ; Chemical engineering ; Electrode ; Physical chemistry ; Engineering ; Electrical engineering Oxidative Organic Chemistry Reactions ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: Sumeet K. Sharma | Raksh V. Jasra
Source: Catalysis in Green Chemistry and Engineering (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

REVIEW OF SELECTIVE PRODUCTION OF PETROCHEMICALS THROUGH REACTIONS IN CONFINED SPACE OF ZEOLITES Zeolites based material are very popular in refining and petrochemicals industries due to their unique properties such as uniform shape and size of pores, moderately higher surface area, and tuneable acidic and basic properties for catalysis. The cavity of a zeolite is an important space for shape selective catalysis as it is accessible to reactants molecules for interaction and adsorption of reactant molecules with active sites available in the pores followed by chemical reaction and diffusion of products. In the present review article, fine tuning of acidic properties and porosity of zeolites on the activity of catalyst and selectivity to desired product for alkylation, trans-alkylation, isomerization reactions, and production of olefins from methanol and syngas are discussed in details. Isomerization ; Catalysis ; Petrochemical ; Alkylation ; Zeolite ; Selectivity ; Chemistry ; Adsorption ; Molecule ; Space velocity ; Chemical engineering ; Porosity ; Methanol ; Organic chemistry ; Materials science Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysts for Methane Reforming
Authors: Davide Ranieri | Fabio Santanni | Alberto Privitera | Andrea Albino | Enrico Salvadori | Mario Chiesa | Federico Totti | Lorenzo Sorace | Roberta Sessoli
Source: ChemRxiv (preprint, 2022-08-30)
Field: Materials Science — Materials Chemistry

An Exchange Coupled meso-meso Linked Vanadyl Porphyrin Dimer for Quantum Information Processing Molecular multi-spin systems acting as potential quantum gates require fine-tuning magnetic interactions to achieve single spin addressability and entanglement of the spin qubits. We report here the synthesis of a new singly linked vanadyl-porphyrin dimer that crystallizes in two different pseudo-polymorphs. The single crystal continuous-wave Electron Paramagnetic Resonance investigation evidences a small but crucial isotropic exchange interaction, J, between the two tilted, and thus distinguishable, spin centers of the order of 10^-2 cm-1. The experimental and DFT studies evidence a correlation between J values and porphyrin planes tilting angle and distortion. Pulsed EPR analysis shows that the two vanadyl dimers maintain the coherence time of the monomer. Our results, coupled with the evaporability of porphyrin systems, establish this class of dimers as extremely promising for quantum information processing applications. Porphyrin ; Electron paramagnetic resonance ; Dimer ; Quantum entanglement ; Qubit ; Spin (aerodynamics) ; Pulsed EPR ; Crystallography ; Coherence (philosophical gambling strategy) ; Quantum ; Molecular physics ; Chemistry ; Chemical physics ; Materials science ; Condensed matter physics ; Physics ; Nuclear magnetic resonance ; Photochemistry ; Quantum mechanics Porphyrin and Phthalocyanine Chemistry ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: K. Binod | Shang Gao | Matthias Frontzek | Yaohua Liu | A. D. Christianson | Andrew F. May
Source: Journal of Magnetism and Magnetic Materials (article, 2022-05-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic properties of Fe-substituted NiBr<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e781" altimg="si52.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> single crystals Anisotropy ; Magnetism ; Magnetic anisotropy ; Magnetization ; Condensed matter physics ; Materials science ; Magnetic susceptibility ; Phase (matter) ; Crystal (programming language) ; Crystallography ; Physics ; Computer science ; Chemistry ; Magnetic field ; Optics ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Fabrice Pointillart | Jessica Flores González | Haiet Douib | Vincent Montigaud | Charles J. McMonagle | Boris Le Guennic | Olivier Cador | Dawid Pinkowicz | Michael R. Probert
Source: ChemRxiv (preprint, 2022-03-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet The extreme sensitivity of trivalent lanthanide ions to crystal field variations led to the emergence of single-molecule mag-netic switching under various stimuli. The use of pressure as an external stimulus instead of classic light irradiation, oxidation or any chemical reactions allows a fine tuning of the magnetic modulation. Here the well-known pure isotopically enriched [162Dy(tta)3(L)]C6H14 (162Dy) Single-Molecule Magnet (SMM) (tta- = 2-2-thenoyltrifluoroacetonate and L = 4,5-bis(propylthio)-tetrathiafulvalene-2-(2-pyridyl)benzimidazole-methyl-2-pyridine) was experimentally investigated by single-crystal diffraction and squid magnetometry under high applied pressures. Both reversible piezochromic properties and pres-sure modulation of the SMM behavior were demonstrated and supported by ab initio calculations. The magnetic study of the diluted sample [162Dy0.05Y0.95(tta)3(L)]C6H14 (162Dy@Y) indicated that variations in the electronic structure have both intra- and inter-molecular origins. Quantitative magnetic interpretation concludes to a deterioration of the Orbach process for the benefit of both Raman and QTM mechanisms under applied pressure. Dysprosium ; Single-molecule magnet ; Single crystal ; Materials science ; Molecule ; Raman spectroscopy ; Magnet ; Magnetometer ; Magnetic field ; Lanthanide ; Analytical Chemistry (journal) ; Crystallography ; Ion ; Chemistry ; Magnetization ; Inorganic chemistry ; Organic chemistry ; Optics Magnetism in coordination complexes ; Porphyrin and Phthalocyanine Chemistry ; Organic and Molecular Conductors Research
Authors: Yongming Deng | Ban Wang | Cristina Ascenzi Pettenuzzo | Jujhar Singh | Gavin E. Mccabe | Logan Clark | Ryan M. Young | Jingzhi Pu
Source: ChemRxiv (preprint, 2022-06-22)
Field: Chemistry — Organic Chemistry

Photoinduced Site-Selective C-H Functionalization by Pyridine N-oxide Based HAT Catalysts Readily available and facilely tunable pyridine N-oxides have been developed as effective photoinduced hydrogen-atom-transfer (HAT) catalyst for site-selective C-H functionalizations of a broad range of C-H substrates, including unactivated al-kanes. Pyridine N-oxide radicals, catalytically generated from N-oxides by photoredox catalyzed single-electron oxidation, are the key intermediate that enable effective HAT process for carbon radical generation to achieve alkylation, amination, azidation, and allylation. Additionally, the fine tuning of reactivity and selectivity of pyridine N-oxides through operationally simple structural modification was investigated and shown promising capability for selective functionalization of unactivat-ed secondary and primary C(sp3)–H bonds. Surface modification ; Catalysis ; Amination ; Pyridine ; Chemistry ; Radical ; Oxide ; Photochemistry ; Alkylation ; Selectivity ; Reactivity (psychology) ; Combinatorial chemistry ; Photoredox catalysis ; Organic chemistry ; Photocatalysis Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Igor Wallace Ferreira Silva | Valdomiro Vagner de Souza | F Florenzáno
Source: Colloid & Polymer Science (article, 2022-08-04)
Field: Chemistry — Organic Chemistry

Effect of anions, urea and aggregation state on the thermal behavior of PDMAEMA-based polymers Lower critical solution temperature ; Copolymer ; Methacrylate ; Polymer chemistry ; Chemistry ; Cloud point ; Polymer ; Aqueous solution ; Urea ; Chemical engineering ; Micelle ; Vesicle ; Organic chemistry ; Membrane Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Vladimir S. Derevschikov | Р. Г. Кукушкин | D. A. Yatsenko | Д. И. Потемкин | Pavel S. Ruvinskiy | Ksenia S. Shinkevich | Tatiana S. Glazneva | V. А. Yakovlev
Source: Industrial & Engineering Chemistry Research (article, 2022-10-24)
Field: Materials Science — Materials Chemistry

Study of the Impact of Y<sub>2</sub>O<sub>3</sub> Support Synthesis on Carbon Dioxide Methanation Catalyst Applications The present work reports on the fine-tuning of the composition of yttrium oxide as a support for carbon dioxide methanation (CME) catalyst applications. Using a suite of analytical techniques (X-ray diffraction, Brunauer−Emmett−Teller surface area analysis, mercury porosimetry, Fourier transform infrared spectroscopy, scanning electron microscopy and transmission electron microscopy), we examine the impact of the synthetic parameters, for example, calcination temperature, on the resulting properties of Y2O3 supports. Novel yttria-based carriers were used to produce a series of Ni/Y2O3 catalytic systems that were evaluated under fixed-bed CME conditions. We observe a superior specific activity of Ni/Y2O3 catalysts in comparison with a commercial Ni-based benchmark and assign this performance of the former to the stabilizing effect of the Y2O3-support on the active component. Methanation ; Catalysis ; Calcination ; Materials science ; Scanning electron microscope ; Carbon dioxide ; Chemical engineering ; Transmission electron microscopy ; Analytical Chemistry (journal) ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: L. E. Correa | P. P. Ferreira | Leandro R. de Faria | V. M. Fim | M. S. da Luz | M. S. Torikachvili | Christian Heil | Luiz T. F. Eleno | António Machado
Source: arXiv (Cornell University) (preprint, 2022-12-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superconductivity in Te-deficient ZrTe$_2$ We present structural, electrical, and thermoelectric potential measurements on high-quality single crystals of ZrTe$_{1.8}$ grown from isothermal chemical vapor transport. These measurements show that the Te-deficient ZrTe$_{1.8}$, which forms the same structure as the non-superconducting ZrTe$_2$, is superconducting below 3.2\,K. The temperature dependence of the upper critical field (H$_{c2}$) deviates from the behavior expected in conventional single-band superconductors, being best described by an electron-phonon two-gap superconducting model with strong intraband coupling. For the ZrTe$_{1.8}$ single crystals, the Seebeck potential measurements suggest that the charge carriers are predominantly negative, in agreement with the ab initio calculations. Through first-principles calculations within DFT, we show that the slight reduction of Te occupancy in ZrTe$_2$ unexpectedly gives origin to density of states peaks at the Fermi level due to the formation of localized Zr-$d$ bands, possibly promoting electronic instabilities at the Fermi level and an increase at the critical temperature according to the standard BCS theory. These findings highlight that the Te deficiency promotes the electronic conditions for the stability of the superconducting ground state, suggesting that defects can fine-tune the electronic structure to support superconductivity. Superconductivity ; Condensed matter physics ; Fermi level ; Thermoelectric effect ; Electronic structure ; Critical field ; Materials science ; Chemistry ; Physics ; Electron ; Quantum mechanics Iron-based superconductors research ; Inorganic Chemistry and Materials ; 2D Materials and Applications
Authors: Praveen N. Gunawardene | Julia Martín | Jonathan M. Wong | Zhifeng Ding | John F. Corrigan | Mark S. Workentin
Source: Angewandte Chemie (article, 2022-05-17)
Field: Materials Science — Materials Chemistry

Controlling the Structure, Properties and Surface Reactivity of Clickable Azide‐Functionalized Au<sub>25</sub>(SR)<sub>18</sub> Nanocluster Platforms Through Regioisomeric Ligand Modifications Abstract To fine‐tune structure–property correlations of thiolate‐protected gold nanoclusters through post‐assembly surface modifications, we report the synthesis of the o , m , and p regioisomeric forms of the anionic azide‐functionalized [Au 25 (SCH 2 CH 2 ‐C 6 H 4 ‐N 3 ) 18 ] 1− platform. They can undergo cluster–surface strain‐promoted alkyne–azide cycloaddition ( CS ‐SPAAC) chemistry with complementary strained‐alkynes. Although their optical properties are similar, the electrochemical properties appear to correlate with the position of the azido group. The ability to conduct CS ‐SPAAC chemistry without altering the parent nanocluster structure is different as the isomeric form of the surface ligand is changed, with the [Au 25 (SCH 2 CH 2 ‐ p ‐C 6 H 4 ‐N 3 ) 18 ] 1− isomer having the highest reaction rates, while the [Au 25 (SCH 2 CH 2 ‐ o ‐C 6 H 4 ‐N 3 ) 18 ] 1− isomer is not stable following CS ‐SPAAC. Single‐crystal X‐ray diffraction provide the molecular structure of the neutral forms of the three regioisomeric clusters, [Au 25 (SCH 2 CH 2 ‐ o / m / p ‐C 6 H 4 ‐N 3 ] 0 , which illustrates correlated structural features of the central core as the position of the azido moiety is changed. Nanoclusters ; Chemistry ; Cycloaddition ; Azide ; Ligand (biochemistry) ; Alkyne ; Moiety ; Reactivity (psychology) ; Crystallography ; Stereochemistry ; Crystal structure ; Click chemistry ; Cluster (spacecraft) ; Combinatorial chemistry ; Organic chemistry ; Catalysis Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Pharmacological Effects and Toxicity Studies
Authors: Tai‐Sing Wu | Sheng‐Fu Chen | Shih‐Chang Weng | Y. L. Soo
Source: Scientific Reports (article, 2022-01-28)
Field: Materials Science — Materials Chemistry

Formation of Co–O bonds and reversal of thermal annealing effects induced by X-ray irradiation in (Y, Co)-codoped CeO2 nanocrystals We report an unconventional effect of synchrotron X-ray irradiation in which Co-O bonds in thermally annealed (Y, Co)-codoped CeO<sub>2</sub> nanocrystal samples were formed due to, instead of broken by, X-ray irradiation. Our experimental data indicate that escaping oxygen atoms from X-ray-broken Ce-O bonds may be captured by Co dopant atoms to form additional Co-O bonds. Consequently, the Co dopant atoms were pumped by X-rays from the energetically-favored thermally-stable Co-O4 square-planar structure to the metastable octahedral Co-O6 environment, practically a reversal of thermal annealing effects in (Y, Co)-codoped CeO<sub>2</sub> nanocrystals. The band gap of doped CeO<sub>2</sub> with Co dopant in the Co-O6 structure was previously found to be 1.61 eV higher than that with Co in the Co-O4 environment. Therefore, X-ray irradiation can work with thermal annealing in opposing directions to fine tune and optimize the band gap of the material for specific technological applications. Dopant ; Annealing (glass) ; Nanocrystal ; Irradiation ; Materials science ; Metastability ; Crystallography ; Doping ; Chemical bond ; Band gap ; Nanotechnology ; Chemistry ; Optoelectronics ; Metallurgy Catalytic Processes in Materials Science ; Nuclear materials and radiation effects ; Catalysis and Oxidation Reactions