jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Robbin Bouwmeester | Lennart Martens | Sven Degroeve
Source: Analytical Chemistry (article, 2020-04-13)
Field: Chemistry — Spectroscopy

Generalized Calibration Across Liquid Chromatography Setups for Generic Prediction of Small-Molecule Retention Times Accurate prediction of liquid chromatographic retention times from small-molecule structures is useful for reducing experimental measurements and for improved identification in targeted and untargeted MS. However, different experimental setups (e.g., differences in columns, gradients, solvents, or stationary phase) have given rise to a multitude of prediction models that only predict accurate retention times for a specific experimental setup. In practice this typically results in the fitting of a new predictive model for each specific type of setup, which is not only inefficient but also requires substantial prior data to be accumulated on each such setup. Here we introduce the concept of generalized calibration, which is capable of the straightforward mapping of retention time models between different experimental setups. This concept builds on the database-controlled calibration approach implemented in PredRet and fits calibration curves on predicted retention times instead of only on observed retention times. We show that this approach results in substantially higher accuracy of elution-peak prediction than is achieved by setup-specific models. Calibration ; Chemistry ; Retention time ; Biological system ; Calibration curve ; Identification (biology) ; Elution ; Chromatography ; Statistics ; Mathematics Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Computational Drug Discovery Methods
Authors: Zhen Zhang | Simona Ispas | Walter Kob
Source: Journal of Non-Crystalline Solids (article, 2020-01-23)
Field: Materials Science — Ceramics and Composites

The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses Materials science ; Sodium silicate ; Fracture (geology) ; Silicate glass ; Constant (computer programming) ; Stress (linguistics) ; Thermodynamics ; Statistical physics ; Composite material ; Physics ; Computer science Glass properties and applications ; Material Dynamics and Properties ; High-pressure geophysics and materials
Authors: Chaohang Xu | Hetang Wang | Deming Wang | Xiaolong Zhu | Yunfei Zhu | Xing Bai | Quanlin Yang
Source: Polymers (article, 2020-03-04)
Field: Materials Science — Materials Chemistry

Improvement of Foaming Ability of Surfactant Solutions by Water-Soluble Polymers: Experiment and Molecular Dynamics Simulation Aqueous foam is widely used in fire extinguishing and dust suppression technologies. Improving the foaming ability is the key to reducing the added concentration of foaming agents as well as the economic cost. In this work, the effect of a water-soluble polymer (polyvinyl alcohol, PVA) on the foaming ability of anionic surfactant (sodium dodecyl ether sulfate, SDES) was studied by an experiment and molecular dynamics simulation. The experimental results showed that PVA greatly improves the foaming ability of SDES solutions when the surfactant concentration is less than 0.1%, which is attributed to the fact that the polymer can enhance the stability of bubble films and reduce the bubble rupture rate during the foam generation process. The simulation results indicate that PVA can enhance the hydration of surfactant head groups and contribute to the formation of a three-dimensional hydrogen bond network between surfactants, polymers, and water molecules, thus greatly improving the stability of bubble liquid films. The above results suggest that water-soluble polymers can be used to improve the foaming ability of surfactant solutions by enhancing the bubble film stability, which is beneficial as it reduces the added concentration of foaming agents in aqueous foam applications. Pulmonary surfactant ; Polyvinyl alcohol ; Polymer ; Aqueous solution ; Foaming agent ; Chemical engineering ; Bubble ; Materials science ; Sodium dodecyl sulfate ; Chemistry ; Composite material ; Organic chemistry ; Computer science Pickering emulsions and particle stabilization ; Flame retardant materials and properties ; Surfactants and Colloidal Systems
Authors: William Huhn | Björn Lange | Victor Wen‐zhe Yu | Mina Yoon | Volker Blüm
Source: Computer Physics Communications (article, 2020-04-09)
Field: Materials Science — Materials Chemistry

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions Speedup ; Computer science ; Massively parallel ; Computational science ; Domain decomposition methods ; Acceleration ; Parallel computing ; Basis function ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Graphene research and applications
Authors: Xiaoxia Yang | Turghun Muhammad | Jingjing Yang | Ayzukram Yasen | Lingxin Chen
Source: Sensors and Actuators A Physical (article, 2020-07-17)
Field: Chemistry — Analytical Chemistry

In-situ kinetic and thermodynamic study of 2,4-dichlorophenoxyacetic acid adsorption on molecularly imprinted polymer based solid-phase microextraction coatings Solid-phase microextraction ; Adsorption ; Coating ; Materials science ; Kinetics ; Extraction (chemistry) ; Polymer ; Exothermic reaction ; Chemistry ; Chromatography ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Nanotechnology ; Composite material ; Gas chromatography–mass spectrometry ; Mass spectrometry Analytical chemistry methods development ; Mercury impact and mitigation studies ; Forensic Toxicology and Drug Analysis
Authors: T. G. Shruthi | Sangeetha Subramanian | Sumesh Eswaran
Source: Heterocyclic Communications (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Study of Antibacterial and Antitubercular Activity of Quinoline Hydrazone Hybrids Abstract Emerging bacterial resistance is causing widespread problems for the treatment of various infections. Therefore, the search for antimicrobials is a never-ending task. Hydrazones and quinolines possess a wide variety of biological activities. Herewith, eleven quinoline hydrazone derivatives have been designed, synthesized, characterized and evaluated for their antibacterial activity and antitubercular potential against Mtb WT H37Rv. Compounds QH-02 , QH-04 and QH-05 were found to be promising compounds with an MIC value of 4 μg/mL against Mtb WT H37Rv. Compounds QH-02 , QH-04 , QH-05 , and QH-11 were also found to be active against bacterial strains including Acinetobacter baumanii, Escherichia coli and Staphylococcus aureus . Further, we have carried out experiments to confirm the cytotoxicity of the active compounds and found them to be non-toxic. Quinoline ; Hydrazone ; Chemistry ; Antimicrobial ; Staphylococcus aureus ; Escherichia coli ; Antibacterial activity ; Acinetobacter ; Cytotoxicity ; Microbiology ; Combinatorial chemistry ; Bacteria ; Stereochemistry ; Antibiotics ; Biology ; Organic chemistry ; Biochemistry ; In vitro ; Genetics Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Biological Evaluation
Authors: Qi Wang | Changjian Zhou | Yang Chai
Source: Nanoscale (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Breaking symmetry in device design for self-driven 2D material based photodetectors The advent of graphene and other two-dimensional (2D) materials offers great potential for optoelectronic applications. Various device structures and novel mechanisms have been proposed to realize photodetectors with unique detecting properties. In this minireview, we focus on a self-driven photodetector that has great potential for low-power or even powerless operation required in the internet of things and wearable electronics. To address the general principle of self-driven properties, we propose and elaborate the concept of symmetry breaking in 2D material based self-driven photodetectors. We discuss various mechanisms of breaking symmetry for self-driven photodetectors, including asymmetrical contact engineering, field-induced asymmetry, PN homojunctions, and PN heterostructures. Typical device examples based on these mechanisms are reviewed and compared. The performance of current self-driven photodetectors is critically assessed and future directions are discussed towards the target application fields. Photodetector ; Heterojunction ; Electronics ; Optoelectronics ; Wearable computer ; Wearable technology ; Symmetry (geometry) ; Asymmetry ; Graphene ; Field (mathematics) ; Computer science ; Physics ; Nanotechnology ; Materials science ; Electrical engineering ; Engineering ; Quantum mechanics ; Embedded system 2D Materials and Applications ; Advanced Memory and Neural Computing ; Graphene research and applications
Authors: Tatu Pantsar
Source: Scientific Reports (article, 2020-07-20)
Field: Materials Science — Materials Chemistry

KRAS(G12C)–AMG 510 interaction dynamics revealed by all-atom molecular dynamics simulations The first KRAS(G12C) targeting inhibitor in clinical development, AMG 510, has shown promising antitumor activity in clinical trials. On the molecular level, however, the interaction dynamics of this covalently bound drug-protein complex has been undetermined. Here, we disclose the interaction dynamics of the KRAS(G12C)-AMG 510 complex by long timescale all-atom molecular dynamics (MD) simulations (total of 75 μs). Moreover, we investigated the influence of the recently reported post-translational modification (PTM) of KRAS' N-terminus, removal of initiator methionine (iMet1) with acetylation of Thr2, to this complex. Our results demonstrate that AMG 510 does not entrap KRAS into a single conformation, as one would expect based on the crystal structure, but rather into an ensemble of conformations. AMG 510 binding is extremely stable regardless of highly dynamic interface of KRAS' switches. Overall, KRAS(G12C)-AMG 510 complex partially mimic the native dynamics of GDP bound KRAS; however, AMG 510 stabilizes the α3-helix region. N-terminally modified KRAS displays similar interaction dynamics with AMG 510 as when Met1 is present, but this PTM appears to stabilize β2-β3-loop. These results provide novel conformational insights on the molecular level to KRAS(G12C)-AMG 510 interactions and dynamics, providing new perspectives to RAS related drug discovery. KRAS ; Molecular dynamics ; Chemistry ; Dynamics (music) ; Acetylation ; Biophysics ; Computational biology ; Biochemistry ; Biology ; Mutation ; Physics ; Computational chemistry Enzyme Structure and Function ; Protein Kinase Regulation and GTPase Signaling ; Protein Structure and Dynamics
Authors: Maria Laura Di Lorenzo
Source: Polymer Reviews (article, 2020-12-03)
Field: Materials Science — Biomaterials

Poly(<scp>l</scp>-Lactic Acid)/Poly(Butylene Succinate) Biobased Biodegradable Blends Poly(l-lactic acid) (PLLA) and poly(butylene succinate) (PBS) are biodegradable, compostable, and biocompatible polymers that can be produced from annually renewable resources. These properties made them popular in environmentally friendly applications, and their industrial usage and production have grown in the latest years. However, both polymers have a few drawbacks that have limited so far their use: PLLA is hard and brittle with a slow crystallization rate, whereas PBS is ductile, has fast crystallization kinetics, but low modulus. The complementarity of their properties makes their blending a unique opportunity to exploit the favorable properties of the two polymers, which raised considerable research efforts in recent years on blends made of PLLA and PBS. Unfortunately, literature data on PLLA/PBS blends often report contradictory results on miscibility of the two polymers, as well as on the influence of composition on material properties: this creates confusion, complicating their exploitation. As an effort to elucidate miscibility and properties of the blends as function of composition, a critical analysis of the available research results on blends made of PLLA and PBS is provided in this review. The aim is to highlight the potentiality of PLLA/PBS blends, whose properties can be tailored by fine-tuning the composition. Miscibility ; Materials science ; Polybutylene succinate ; Biodegradable polymer ; Polymer ; Polylactic acid ; Polymer blend ; Crystallization ; Biodegradation ; Lactic acid ; Chemical engineering ; Polymer science ; Composite material ; Organic chemistry ; Copolymer biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Additive Manufacturing and 3D Printing Technologies
Authors: Jianhui Wu | Chunhua Wang | Yuanhang Xiao | Changdao Mu | Wei Lin
Source: Progress in Organic Coatings (article, 2020-06-11)
Field: Chemistry — Organic Chemistry

Fabrication of water-resistance and durable antimicrobial adhesion polyurethane coating containing weakly amphiphilic poly(isobornyl acrylate) Side chains Polyurethane ; Materials science ; Acrylate ; Amphiphile ; Coating ; Side chain ; Polyol ; Polymer chemistry ; Chemical engineering ; Polymer ; Composite material ; Copolymer Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Antimicrobial agents and applications
Authors: Majeda Khraisheh | Fares Almomani | Gavin Walker
Source: Scientific Reports (article, 2020-01-14)
Field: Chemistry — Inorganic Chemistry

Solid Sorbents as a Retrofit Technology for CO2 Removal from Natural Gas Under High Pressure and Temperature Conditions The capture of CO<sub>2</sub> under high pressure and temperature is challenging and is required in a number for industrial applications including natural gas processing. In this work, we examine the use of benchmark hybrid ultraporous materials HUMs for their potential use in CO<sub>2</sub> adsorption processes under high-pressure conditions, with three varying temperatures (283, 298 and 318 K). NbOFFOVE-1-Ni and SIFSIX-3-Ni were the selected HUMs given their established superior CO<sub>2</sub> capacity under low pressure (0-1 bar). Both are microporous with highly ordered crystalline structures as compared to the mesoporous hexagonal silica (Santa Barbara Anhydrous-15 (SBA-15)). SBA-15 was previously tested for both low and high-pressure applications and can serve as a benchmark in this study. Sorbent characterization using XRD, SEM, FTIR and N<sub>2</sub> adsorption were conducted to assure the purity and structure of the sorbents. TGA analysis were conducted to establish the thermal stability of the sorbents under various temperatures. High-pressure CO<sub>2</sub> adsorption was conducted from 0-35 bar using magnetic suspension balance (Rubotherm). Although the SBA-15 had the highest surface (527 m<sup>3</sup>/g) are of the three adsorbents, the CO<sub>2</sub> adsorption capacity (0.42 mmol/g) was an order of magnitude less than the studies HUMs with SIFSIX-3-Ni having 2.6 mmol/g, NbOFFIVE-1-Ni achieving 2.5 mmol/g at 298 K. Multistage adsorption isotherms were obtained at different pressures. In addition, results indicate that electrostatics in HUMs are most effective at improving isosteric heat of adsorption Q<sub>st</sub> and CO<sub>2</sub> uptake. Higher temperatures had negative effect on adsorption capacity for the HUMs and SBA-15 at pressures between 7-9 bar. In SAB-15 the effect of temperature is reversed in what is known as a cross over phenomena. Adsorption ; Sorbent ; Thermal stability ; Microporous material ; Anhydrous ; Materials science ; Natural gas ; Chemical engineering ; Mesoporous material ; Fourier transform infrared spectroscopy ; Bar (unit) ; High pressure ; Chemistry ; Composite material ; Organic chemistry ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Laurianne Simon | Nathalie Marcotte | Jean‐Marie Devoisselle | Sylvie Bégu | Vincent Lapinte
Source: International Journal of Pharmaceutics (review, 2020-06-09)
Field: Chemistry — Organic Chemistry

Recent advances and prospects in nano drug delivery systems using lipopolyoxazolines Nanocapsules ; Nanotechnology ; Liposome ; Drug delivery ; Nanomedicine ; Micelle ; Chemistry ; Natural polymers ; Drug ; Nanocarriers ; Polymer ; Materials science ; Pharmacology ; Nanoparticle ; Organic chemistry ; Medicine Multicomponent Synthesis of Heterocycles ; Synthesis and properties of polymers ; Chemical Synthesis and Analysis
Authors: Joana N. Martins | João Carlos Lima | Nuno Basílio
Source: Molecules (review, 2020-12-28)
Field: Chemistry — Spectroscopy

Selective Recognition of Amino Acids and Peptides by Small Supramolecular Receptors To this day, the recognition and high affinity binding of biomolecules in water by synthetic receptors remains challenging, while the necessity for systems for their sensing, transport and modulation persists. This problematic is prevalent for the recognition of peptides, which not only have key roles in many biochemical pathways, as well as having pharmacological and biotechnological applications, but also frequently serve as models for the study of proteins. Taking inspiration in nature and on the interactions that occur between several receptors and peptide sequences, many researchers have developed and applied a variety of different synthetic receptors, as is the case of macrocyclic compounds, molecular imprinted polymers, organometallic cages, among others, to bind amino acids, small peptides and proteins. In this critical review, we present and discuss selected examples of synthetic receptors for amino acids and peptides, with a greater focus on supramolecular receptors, which show great promise for the selective recognition of these biomolecules in physiological conditions. We decided to focus preferentially on small synthetic receptors (leaving out of this review high molecular weight polymeric systems) for which more detailed and accurate molecular level information regarding the main structural and thermodynamic features of the receptor biomolecule assemblies is available. Supramolecular chemistry ; Biomolecule ; Molecular recognition ; Receptor ; Amino acid ; Peptide ; Chemistry ; Computational biology ; Biochemistry ; Combinatorial chemistry ; Biology ; Molecule ; Organic chemistry Molecular Sensors and Ion Detection ; Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Xiao Tang | Jinxing Gu | Jing Shang | Zhongfang Chen | Liangzhi Kou
Source: InfoMat (article, 2020-07-14)
Field: Materials Science — Materials Chemistry

Double‐sided surface functionalization: An effective approach to stabilize and modulate the electronic structure of graphene‐like borophene Abstract Graphene‐like borophene was theoretically proposed and recently synthesized on Al (111) surface, however, how to conquer its structural instability is still an open question. By means of density functional theory computations, we theoretically predicted that honeycomb borophene can be well stabilized by double‐sided surface passivation with monovalent functional groups (X = F, Cl, Br, I, OH, and NH 2 ) due to the electron redistributions. The system undergoes the transition from metallic to semiconducting upon functionalization, while the energy gap depends on the choice of functional groups. Under external strain, the gap values can be manipulated over a broad range. Our further calculations indicated that the functionalized borophene possesses moderate and anisotropic carrier mobility, which is comparable to or even higher than some 2D materials such as MoS 2 and phosphorene. Our work provides a feasible strategy to effectively stabilize the graphene‐like borophene and tune the electronic properties with great potentials for electronic applications. Double‐sized functionalization by monovalent functional groups (F, Cl, Br, I, OH, and NH 2 ) is predicted to be an effective and feasible way to stabilize the graphene‐like borophene and modulate the electronic properties. The functionalized borophenes are semiconductors with a wide range of gaps, which can be further tuned by external strains, thus are promising for various nanoelectronics applications. image Borophene ; Graphene ; Phosphorene ; Density functional theory ; Materials science ; Surface modification ; Chemical physics ; Passivation ; Electronic structure ; Silicene ; Nanoelectronics ; Band gap ; Semiconductor ; Nanotechnology ; Computational chemistry ; Optoelectronics ; Chemistry ; Physical chemistry ; Layer (electronics) Graphene research and applications ; Advancements in Battery Materials ; Boron and Carbon Nanomaterials Research
Authors: Zuzanna Wrzeszcz | Renata Siedlecka
Source: Molecules (review, 2020-01-14)
Field: Chemistry — Organic Chemistry

Heteroaromatic N-Oxides in Asymmetric Catalysis: A Review An increasing interest in the synthesis and use of optically active pyridine <i>N</i>-oxides as chiral controllers for asymmetric reactions has been observed in the last few years. Chiral heteroaromatic <i>N</i>-oxides can work as powerful electron-pair donors, providing suitable electronic environments in the transition state formed within the reaction. The nucleophilicity of the oxygen atom in <i>N</i>-oxides, coupled with a high affinity of silicon to oxygen, represent ideal properties for the development of synthetic methodology based on nucleophilic activation of organosilicon reagents. The application of chiral <i>N</i>-oxides as efficient organocatalysts in allylation, propargylation, allenylation, and ring-opening of meso-epoxides, as well as chiral ligands for metal complexes catalyzing Michael addition or nitroaldol reaction, can also be found in the literature. This review deals with stereoselective applications of <i>N</i>-oxides, and how the differentiating properties are correlated with their structure. It contains more recent results, covering approximately the last ten years. All the reported examples have been divided into five classes, according to the chirality elements present in their basic molecular frameworks. Nucleophile ; Organosilicon ; Catalysis ; Chemistry ; Combinatorial chemistry ; Stereoselectivity ; Chirality (physics) ; Reagent ; Enantioselective synthesis ; Transition metal ; Pyridine ; Computational chemistry ; Organic chemistry ; Chiral symmetry breaking ; Physics ; Symmetry breaking Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions ; Synthetic Organic Chemistry Methods
Authors: Leila Bazli | Mohammad Yusuf | Ali Farahani | Morvarid Kiamarzi | Zahra Seyedhosseini | Mehran Nezhadmansari | Maryam Aliasghari | Marjan Iranpoor
Source: Journal of Composites and Compounds (review, 2020-10-01)
Field: Materials Science — Polymers and Plastics

Application of composite conducting polymers for improving the corrosion behavior of various substrates: A Review One of the most important problems in the manufacturing industry is metal corrosion. Recently, conductive polymers (CPs) have attracted attention due to their economic viability and widespread industrial applications. Upon adsorption, long-chain carbon bonds of polymers provide a blockage for large surface areas of corroding metals. The adsorbed thin films create a barrier between the surrounding environment and the metal substrate. Polypyrrole (PPy), polyaniline (PANI), and polythiophene (PTh) are conducting polymers that are utilized to protect metals and metal alloys against corrosion. A proper selection of synthesis parameters for CPs can improve the anticorrosion behavior of the coatings for metals and metal alloys. This paper has an overview of conducting polymer composite coatings on substrates based on steel, copper, magnesium, aluminum, and their alloys. Materials science ; Polyaniline ; Corrosion ; Polypyrrole ; Conductive polymer ; Polythiophene ; Polymer ; Composite number ; Adsorption ; Metal ; Substrate (aquarium) ; Metallurgy ; Copper ; Composite material ; Nanotechnology ; Polymerization ; Organic chemistry ; Chemistry Conducting polymers and applications ; Smart Materials for Construction