jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mehdi Bilah Ouassim | Fouaidi Mustapha | Zahiri Laidi | Belouaggadia Naoual | El Ouardi Soufiane
Source:  (article, 2023-05-18)
Field: Materials Science — Materials Chemistry

Static Analysis of Polymer Nanocomposite Beams Reinforced with Functionally Graded Single-Walled Boron Nitride Nanotubes Resting on Elastic Foundations Polymer nanocomposites reinforced with nanofillers are widely used in different engineering fields, due to their attractive mechanical properties. In this study, the static response of polymer nanocomposite beams (PNB) reinforced with functionally graded single-walled boron nitride nanotubes (FG-SWBNNT) and resting on elastic foundations (EF) is investigated using the finite element method (FEM) based on the first-order shear deformation theory (FSDT) of beams. The PNB are submitted to static mechanical loads (SL) with different boundary conditions (BC) and rested on EF modeled using the Pasternak-Winkler (PW) foundation model. The FSDT is used to model the PNB reinforced with FG-SWBNNT. The effective material properties of the PNB are determined using the rule of mixture (ROM). The equilibrium equations and associated boundary conditions of the PNB strengthened with FG-SWBNNT are derived using the principle of minimum total potential energy. Comparison studies are performed using the proposed numerical model. Parametric studies are conducted to analyze the influence of several parameters on the bending behavior of FG-SWBNNT reinforced PNB. Materials science ; Boron nitride ; Finite element method ; Composite material ; Nanocomposite ; Boundary value problem ; Bending ; Material properties ; Parametric statistics ; Polymer ; Structural engineering ; Mathematics ; Mathematical analysis ; Engineering Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Structural Behavior of Reinforced Concrete
Authors: Katharina Amschler | Eugen Kossmann | Luise Erpenbeck | Sebastian Kruss | Tillmann Schill | Margarete Schön | Sigrid Möckel | Joachim P. Spatz | Michael P. Schön
Source:  (preprint, 2023-04-03)
Field: Materials Science — Biomaterials

Data from Nanoscale Tuning of VCAM-1 Determines VLA-4–Dependent Melanoma Cell Plasticity on RGD Motifs &lt;div&gt;Abstract&lt;p&gt;The biophysical fine-tuning of cancer cell plasticity is crucial for tumor progression but remains largely enigmatic. Although vascular cell adhesion molecule-1 (VCAM-1/CD106) has been implicated in melanoma progression, here its presentation on endothelial cells was associated with diminished melanoma cell spreading. Using a specific nanoscale modulation of VCAM-1 (tunable from 70 to 670 ligands/μm²) next to integrin ligands (RGD motifs) in a bifunctional system, reciprocal regulation of integrin α4 (ITGA4/VLA-4/CD49d)-dependent adhesion and spreading of melanoma cells was found. As the VCAM-1/VLA-4 receptor pair facilitated adhesion, while at the same time antagonizing RGD-mediated spreading, melanoma cell morphogenesis on these bifunctional matrices was directly regulated by VCAM-1 in a dichotomic and density-dependent fashion. This was accompanied by concordant regulation of F-actin cytoskeleton remodeling, Rac1-expression, and paxillin-related adhesion formation. The novel function of VCAM-1 was corroborated &lt;i&gt;in vivo&lt;/i&gt; using two murine models of pulmonary metastasis. The regulation of melanoma cell plasticity by VCAM-1 highlights the complex regulation of tumor–matrix interactions.&lt;/p&gt;&lt;p&gt;&lt;b&gt;Implications:&lt;/b&gt; Nanotechnology has revealed a novel dichotomic function of the VCAM-1/VLA-4 interaction on melanoma cell plasticity, as nanoscale tuning of this interaction reciprocally determines adhesion and spreading in a ligand density-dependent manner. &lt;i&gt;Mol Cancer Res; 16(3); 528–42. ©2017 AACR&lt;/i&gt;.&lt;/p&gt;&lt;/div&gt; VCAM-1 ; Nanoscopic scale ; Plasticity ; Melanoma ; Cell ; Materials science ; Nanotechnology ; Biology ; Cancer research ; Cell adhesion ; Genetics ; Composite material Nanoparticle-Based Drug Delivery ; Cell Adhesion Molecules Research ; Nanofabrication and Lithography Techniques
Authors: Katharina Amschler | Eugen Kossmann | Luise Erpenbeck | Sebastian Kruss | Tillmann Schill | Margarete Schön | Sigrid Möckel | Joachim P. Spatz | Michael P. Schön
Source:  (preprint, 2023-04-03)
Field: Materials Science — Biomaterials

Data from Nanoscale Tuning of VCAM-1 Determines VLA-4–Dependent Melanoma Cell Plasticity on RGD Motifs &lt;div&gt;Abstract&lt;p&gt;The biophysical fine-tuning of cancer cell plasticity is crucial for tumor progression but remains largely enigmatic. Although vascular cell adhesion molecule-1 (VCAM-1/CD106) has been implicated in melanoma progression, here its presentation on endothelial cells was associated with diminished melanoma cell spreading. Using a specific nanoscale modulation of VCAM-1 (tunable from 70 to 670 ligands/μm²) next to integrin ligands (RGD motifs) in a bifunctional system, reciprocal regulation of integrin α4 (ITGA4/VLA-4/CD49d)-dependent adhesion and spreading of melanoma cells was found. As the VCAM-1/VLA-4 receptor pair facilitated adhesion, while at the same time antagonizing RGD-mediated spreading, melanoma cell morphogenesis on these bifunctional matrices was directly regulated by VCAM-1 in a dichotomic and density-dependent fashion. This was accompanied by concordant regulation of F-actin cytoskeleton remodeling, Rac1-expression, and paxillin-related adhesion formation. The novel function of VCAM-1 was corroborated &lt;i&gt;in vivo&lt;/i&gt; using two murine models of pulmonary metastasis. The regulation of melanoma cell plasticity by VCAM-1 highlights the complex regulation of tumor–matrix interactions.&lt;/p&gt;&lt;p&gt;&lt;b&gt;Implications:&lt;/b&gt; Nanotechnology has revealed a novel dichotomic function of the VCAM-1/VLA-4 interaction on melanoma cell plasticity, as nanoscale tuning of this interaction reciprocally determines adhesion and spreading in a ligand density-dependent manner. &lt;i&gt;Mol Cancer Res; 16(3); 528–42. ©2017 AACR&lt;/i&gt;.&lt;/p&gt;&lt;/div&gt; VCAM-1 ; Nanoscopic scale ; Plasticity ; Nanotechnology ; Computational biology ; Materials science ; Cell ; Biology ; Cell adhesion ; Genetics Nanoparticle-Based Drug Delivery ; Cell Adhesion Molecules Research ; Nanofabrication and Lithography Techniques
Authors: Shilpa Vijayakumar | Andreas Schwaighofer | Georg Ramer | Bernhard Lendl
Source: ChemRxiv (preprint, 2023-12-06)
Field: Chemistry — Analytical Chemistry

EC-QCL IR spectroscopy for the analysis of protein unfolding served with a topping of MCR-ALS or MCR-ALS-PLSR for the baseline-intolerant Background: High spectral power density provided by advances in external cavity quantum cascade lasers (EC-QCL) have enabled increased transmission path lengths in mid-infrared (mid-IR) spectroscopy for more sensitive measurement of proteins in aqueous solutions. These extended path lengths also facilitate flow through measurements by avoiding congestion of the flow cell by protein aggregates. Despite the advantages presented by laser-based mid-IR spectroscopy of proteins, extraction of secondary structure information from spectra, especially in the presence of complex multi-component matrices with overlapping spectral features, remains an impediment that requires fine tuning of evaluation algorithms (e.g., band fitting, interpretation of second derivative spectra etc.). Results: In this work, the use of multivariate curve resolution alternating least squares (MCR-ALS) for the analysis of a chemical de- and renaturation experiment has been demonstrated, since this technique offers the second-order advantage of extracting spectral signatures and concentration profiles even in the presence of unknown, uncalibrated constituents. Furthermore, we exhibit a partial least squares regression (PLSR) based subtraction of matrix component spectra prior to MCR-ALS as a method to obtain secondary structure information even in the absence of reference spectra. These approaches are showcased using the online reaction monitoring of the titration of β-lactoglobulin (β-LG) in water against the surfactants sodium dodecyl sulfate (SDS) and octaethylene glyol monododecyl ether (C12E8), using a commercially available laser-based IR spectrometer. Results for the automated PLSR correction plus MCR-ALS approach compare favorably to an MCR-ALS standalone approach using initial estimates as well as analysis of secondary structure using data processed with a manual baseline correction. Significance: The herein described chemometric approach suggests a way to simplify the challenge of handling complex matrices in protein structure analysis by isolating the background from the protein contributions, prior to analysis via other soft-modelling techniques. Consequently, the findings of this study indicate the suitability of online reaction monitoring through mid-IR spectroscopy combined with chemometric techniques as a potential tool in downstream quality control and process automation. Partial least squares regression ; Chemistry ; Spectroscopy ; Quantum cascade laser ; Infrared spectroscopy ; Analytical Chemistry (journal) ; Least-squares function approximation ; Spectrometer ; Spectral line ; Biological system ; Chromatography ; Cascade ; Optics ; Computer science ; Mathematics ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Analytical Chemistry and Chromatography
Authors: Alessandra Serva | Mathieu Salanne
Source: ECS Meeting Abstracts (article, 2023-12-22)
Field: Chemistry — Electrochemistry

(Invited) Combining Constant Potential Molecular Dynamics and Experiments to Study Electrolyte Effects at Solid/Liquid Interfaces Liquid electrolytes are at the heart of many devices in energy storage and conversion applications. Bringing an atomistic picture of the composition-properties relation is essential to understand how their reactivity can be tuned, both in the bulk and at interfaces, by variation of their composition. In this talk, I will present some recent works where we elucidated the role of the electrolyte, by using state-of-the-art constant potential classical Molecular Dynamics [1] in combination with experiments. I will first introduce some developments that we did for treating metallic surfaces within the constant potential approach, which allows computing interfacial properties, e.g. capacitance, in good agreement with experiments.[2] Then, I will show a study about the insertion process of Li + into LiFePO 4 and K + into Prussian blue for Li-ion and K-ion batteries, in aqueous vs non-aqueous electrolytes. I will describe the molecular aspects of the electrode-electrolyte interface that dictate ion transport and insertion processes, which strongly depend on the nature of the electrolyte.[3] I will finally illustrate some exciting perspectives for the design of more complex electrolytes, where water and an organic solvent are mixed, to control the reactivity of water at a solid/liquid interface. This finds direct applications in practical devices such as Li-ion batteries, multivalent batteries, or even electrolyzers. Our strategy was to confine the reactive species, i.e. water, in a non-reactive organic matrix and different salts. Modifying the nature of the salt as well as the salt/water ratio can be used to fine tune the water reactivity at the interface by controlling its coordination environment at both short- and long-range.[4,5] References [1] A. Marin-Laflèche et al., J. Open Source Softw ., 5, 2373, 2020. [2] A. Serva, L. Scalfi, B. Rotenberg, M. Salanne, J. Chem. Phys. , 155, 044703, 2021. [3] P. Lemaire, A. Serva et al., ACS Appl. Mater. Interfaces , 14, 20835, 2022. [4] N. Dubouis, A. Serva et al., Nat. Catal. , 3, 656, 2020. [5] A. Serva, N. Dubuois, A. Grimaud, M. Salanne, Acc. Chem. Res. , 54, 1034, 2021. Electrolyte ; Constant (computer programming) ; Dynamics (music) ; Molecular dynamics ; Chemical physics ; Materials science ; Chemistry ; Physics ; Physical chemistry ; Computational chemistry ; Computer science ; Electrode Electrochemical Analysis and Applications ; Chemical and Physical Properties in Aqueous Solutions
Authors: Rosaria Ciriminna | Matteo Formenti | Mario Pagliaro | Cristina Della Pina
Source: ChemRxiv (preprint, 2023-04-20)
Field: Chemistry — Organic Chemistry

Practical aspects concerning catalysis with molecularly doped metals Ranging from silver-entrapped dyes and gold-entrapped enzymes through palladium-entrapped graphene oxide, molecularly doped metals (or metal organic alloys, MORALs) are active, stable and uniquely versatile catalysts in a number of reactions of relevance to the chemical industry. Reactions successfully catalyzed by MORALs concern both industry’s main sectors, producing bulk and fine chemicals. Though first reported in 2005, and clearly holding a great applicative potential, their use in catalysis is still surprisingly limited. This study investigates a number of practical aspects concerning molecularly doped metals as heterogeneous catalysts. Catalysis ; Palladium ; Doping ; Oxide ; Metal ; Nanotechnology ; Graphene ; Chemistry ; Materials science ; Combinatorial chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Nanocluster Synthesis and Applications
Authors: Nika Melnyk | Marianne Rica Garcia | Cristina Trujillo
Source: ChemRxiv (preprint, 2023-08-30)
Field: Chemistry — Physical and Theoretical Chemistry

Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights Halogen-bond-based organocatalysis is a promising alternative to the extensively explored halogen-bond-based catalysis. This paper presents a comprehensive theoreti- cal investigation of the structural and electronic properties of the σ-hole, as well as the computational design of a series of electronically activated monodentate and bidentate iodine and benzimidazolium achiral donor systems, inspired by experimental and com- putational papers published in the last decade. The aforementioned activation modes are compared, and the mechanistic details of the reaction are discussed. Organocatalysis ; Halogen ; Halogen bond ; Denticity ; Chemistry ; Catalysis ; Combinatorial chemistry ; Computational chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Enantioselective synthesis ; Crystal structure Crystallography and molecular interactions ; Vanadium and Halogenation Chemistry ; Organic and Molecular Conductors Research
Authors: Anna Hartmann | Marion Schulz | Driess | Y Apeloig | B Mangano | Fors | F Xie | L Yu | H Ang | J Li | X.-X Chen | F Bayard | N Gonzalez-Sanchis | K Pamungkas | N Sakai | S Matile | G Lonardi | R Parolin | G Licini | M Orlandi | Y Deng | S Dwaraknath | W Ouyang | C Matsumoto | S Ouchida | Y Lu | S He | Y Qing | P Zhang | Y Xiong | Q Wu | Y Zhang | L Chen | F Huang | F Li | N Ieda | M Sawada | R Oguchi | M Itoh | S Hirakata | D Saitoh | A Nakao | M Kawaguchi | K Sawamoto | T Yoshihara | Y Mori | H Nakagawa | Z Liu | I Lepori | B Chordia | T Dalesandro | J Guo | Dong | M Siegrist | Pires | Z Zhang | T Masubuchi | P Sautet | S Anderson | A Alexandrova | T Yuan | F Yuan | L Sui | Y Li | X Li | Tan | L Fan | H Xu | G Xu | B Huang | J Yan | M Wang | J Shi | Asymmetric Catalysis | S Zhang | S Wu | Q Wang | S Xu | Y Han | C.-G Yan | J Zhang | * Wang | S Huang | J Xie | Z Hao | * Ding | * Zhang | * Sheng | M Zhao | N Liu | * Li | J Wang | D.-C Zhao | W Zhong | X.-H Li | J Bu* E ; Catalysis | L Dai | S Ye | Y Wang
Source: Angewandte Chemie International Edition (article, 2023-05-02)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 20/2023 In their Research Article (e202218897), De-Liang Long, Yu-Fei Song,Haralampos N INT ; Chemistry ; Computer science ; Programming language Synthesis and biological activity ; Click Chemistry and Applications ; Chemical Synthesis and Reactions
Source: Angewandte Chemie International Edition (article, 2023-06-09)
Field: Materials Science — Materials Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 25/2023 PhotocatalysisThesynthesis of aZ -scheme heterojunction TiO 2 /Ti-MOF-Pt with selectively anchored high-density Pt single INT ; Heterojunction ; Nanotechnology ; Materials science ; Chemistry ; Computer science ; Optoelectronics ; Operating system Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts ; Polyoxometalates: Synthesis and Applications
Authors: Nicolas Marie | Dominique Cahard
Source: Chem Catalysis (article, 2023-06-01)
Field: Chemistry — Organic Chemistry

Tuning catalyst performance in asymmetric carbene transfer toward CF3-cyclopropenes Carbene ; Enantioselective synthesis ; Catalysis ; Ligand (biochemistry) ; Chemistry ; Carboxylate ; Combinatorial chemistry ; Molecule ; Stereochemistry ; Organic chemistry ; Receptor Cyclopropane Reaction Mechanisms ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic C–H Functionalization Methods
Authors: M F Zaini | Chin Wei Ling | Dian Alwani Zainuri | Kirtana Saralin | Laksshan Suthagar
Source: International STEM Journal (article, 2023-12-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and Theoretical Studies of Organic Chalcone Compound for Potential Optoelectronics Properties Abstract Two organic chalcone compounds, both featuring a donor-pi-acceptor (D-π-A) configuration, specifically (E)-1-(4-nitrophenyl)-3-(4-phenylthiophen-2-yl)prop-2-en-1-one (Ch1) &amp; (E)-4-(3-(4-phenylthiophen-2-yl) acryloyl)benzonitrile (Ch2) were meticulously designed and synthesized using the Claisen-Schmidt condensation reaction method. The resulting compounds were purified by repeated recrystallization in acetone solvent and single crystals were grown via a slow evaporation solution growth technique. This research centers on the computational modeling of these two chalcone compounds, employing Density Functional Theory (DFT). Molecular geometry, including bond lengths and bond angles, was determined from the DFT-optimized structures using the method B3LYP/6-311 G++(d,p) basis set in the ground state. Notably, the HOMO-LUMO energy gap, falling within the 3.1 to 3.4 eV range, indicates these compounds' suitability for facilitating efficient charge transfer. As a result, these specifically designed and computed materials hold great promise for potential use in optoelectronic devices due to their small energy gaps. Chalcone ; Density functional theory ; Recrystallization (geology) ; Condensation ; Acetone ; Basis set ; Evaporation Nonlinear Optical Materials Research ; Organic Electronics and Photovoltaics ; Synthesis and biological activity
Authors: Jiajia Zhu | Wei Zhao | Biao Wu
Source: Advances in Engineering Technology Research (article, 2023-06-19)
Field: Materials Science — Materials Chemistry

Photoresponsive Phosphate Coordination Using Azobenzene-Spaced Bis-tris(urea) Ligand Given the nondestructive nature and high spatiotemporal resolution of the light source, studies of photoresponsive systems have gained great attention and made considerable progresses in the past decades. By incoporationg photoswitch molecules with noncovalent interaction, photoresoive, supramolecular systems can be designed for tailored properties, e.g., guest delivery, catalysis, sensing, and information processing. Here, we introduced a new photoresponsive ligand (L) comprised of azobenzene spacer and two tris(urea) binding moiety. The latter component displayed characteristic coordination property with anions. Upon light irradiation, we observed reversible photoswitching of free ligand. The Z/E thermal relaxation half-life of free ligand L was determined to be 3.4 h at room temperature. By coordinating to phosphate anion, double helicate structure was believed to form and can be subsequently regulated by light and heat. Azobenzene ; Photoswitch ; Moiety ; Supramolecular chemistry ; Ligand (biochemistry) ; Chemistry ; Molecule ; Tris ; Photochemistry ; Polymer chemistry ; Stereochemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Polyoxometalates: Synthesis and Applications
Authors: Yanis Toledano‐Magaña | Mario Néquiz | Lucía Margarita Valenzuela-Salas | Jessica J. Sánchez-García | Rodrigo Galindo‐Murillo | Juan Carlos García‐Ramos | Elena I. Klimova
Source: Molecules (article, 2023-08-11)
Field: Chemistry — Organic Chemistry

The Amoebicidal Activity of Diferrocenyl Derivatives: A Significant Dependence on the Electronic Environment Amoebiasis is the second leading cause of death worldwide associated with parasitic disease and is becoming a critical health problem in low-income countries, urging new treatment alternatives. One of the most promising strategies is enhancing the redox imbalance within these susceptible parasites related to their limited antioxidant defense system. Metal-based drugs represent a perfect option due to their extraordinary capacity to stabilize different oxidation states and adopt diverse geometries, allowing their interaction with several molecular targets. This work describes the amoebicidal activity of five 2-(<i>Z</i>-2,3-diferrocenylvinyl)-4X-4,5-dihydrooxazole derivatives (X = H (<b>3a</b>), Me (<b>3b</b>), iPr (<b>3c</b>), Ph (<b>3d</b>), and benzyl (<b>3e</b>)) on <i>Entamoeba histolytica</i> trophozoites and the physicochemical, experimental, and theoretical properties that can be used to describe the antiproliferative activity. The growth inhibition capacity of these organometallic compounds is strongly related to a fine balance between the compounds' redox potential and hydrophilic character. The antiproliferative activity of diferrocenyl derivatives studied herein could be described either with the redox potential, the energy of electronic transitions, logP, or the calculated HOMO-LUMO values. Compound <b>3d</b> presents the highest antiproliferative activity of the series with an IC<sub>50</sub> of 23 µM. However, the results of this work provide a pipeline to improve the amoebicidal activity of these compounds through the directed modification of their electronic environment. Chemistry ; Mathematics ; Stereochemistry ; Pure mathematics Ferrocene Chemistry and Applications ; Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques
Authors: Sérgio R. S. Veloso Valéria Gomes
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-04-06)
Field: Materials Science — Biomaterials

Tuning Peptide-Based Hydrogels: Co-Assembly with Composites Driving the Highway to Technological Applications Self-assembled peptide-based gels provide several advantages for technological applications.<br> Recently, the co-assembly of gelators has been a strategy to modulate and tune gel properties<br> and even implement stimuli-responsiveness. However, it still comprises limitations regarding the<br> required library of compounds and outcoming properties. Hence, efforts have been made to combine<br> peptide-based gels and (in)organic composites (e.g., magnetic nanoparticles, metal nanoparticles,<br> liposomes, graphene, silica, clay, titanium dioxide, cadmium sulfide) to endow stimuli-responsive<br> materials and achieve suitable properties in several fields ranging from optoelectronics to biomedical.<br> Herein, we discuss the recent developments with composite peptide-based gels including the<br> fabrication, tunability of gels’ properties, and challenges on (bio)technological applications. Self-healing hydrogels ; Materials science ; Peptide ; Composite material ; Nanotechnology ; Chemistry ; Polymer chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Silk-based biomaterials and applications