jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rui Jiao | Wenbing Huang | Yu Liu | Deli Zhao | Yang Liu
Source: arXiv (Cornell University) (preprint, 2024-02-06)
Field: Materials Science — Materials Chemistry

Space Group Constrained Crystal Generation Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial in describing the geometry of crystals and closely relevant to many desirable properties. However, considering space group constraint is challenging owing to its diverse and nontrivial forms. In this paper, we reduce the space group constraint into an equivalent formulation that is more tractable to be handcrafted into the generation process. In particular, we translate the space group constraint into two parts: the basis constraint of the invariant logarithmic space of the lattice matrix and the Wyckoff position constraint of the fractional coordinates. Upon the derived constraints, we then propose DiffCSP++, a novel diffusion model that has enhanced a previous work DiffCSP by further taking space group constraint into account. Experiments on several popular datasets verify the benefit of the involvement of the space group constraint, and show that our DiffCSP++ achieves promising performance on crystal structure prediction, ab initio crystal generation and controllable generation with customized space groups. Group (periodic table) ; Space (punctuation) ; Crystal (programming language) ; Computer science ; Physics ; Quantum mechanics ; Programming language Crystallization and Solubility Studies
Authors: Lucca Blois | Israel F. Costa | João Honorato | Adalberto Vasconcelos Sanches de Araújo | Rômulo A. Ando | Albano N. Carneiro Neto | Markus Suta | Oscar L. Malta | Hermi F. Brito
Source: Inorganic Chemistry (article, 2024-08-28)
Field: Materials Science — Materials Chemistry

Unusually Large Ligand Field Splitting in Anionic Europium(III) Complexes Induced by a Small Imidazolic Counterion Luminescent trivalent lanthanide (Ln<sup>3+</sup>) complexes are compounds of technological interest due to their unique photophysical properties, particularly anionic <i>tetrakis</i> complexes, given their higher stability and emission quantum yields. However, structural studies on the cation-anion interaction in these complexes and the relation of such to luminescence are still lacking. Herein, the cation-anion interactions in two luminescent anionic tetrakis(2-thenoyltrifluoroacetonato)europate(III) complexes with alkylimidazolium cations, specifically 1-ethyl-3-methylimidazolium and 1-butyl-3-methylimidazolium are investigated. The Eu<sup>3+</sup> complexes were synthesized and characterized by elemental analysis, mass spectrometry, and single-crystal X-ray crystallography, and their luminescence spectra were recorded at 77 K. Quantum chemical calculations were also performed. X-ray crystallography revealed hydrogen bonds between the enolate ligands and imidazolium ring hydrogens. The 1-butyl-3-methylimidazolium complex had two crystallographic Eu<sup>3+</sup> sites, also confirmed by luminescence spectroscopy. The 1-ethyl-3-methylimidazolium complex exhibited an unusual 300 cm<sup>-1</sup> splitting in the <sup>5</sup>D<sub>0</sub> → <sup>7</sup>F<sub>1</sub> transition, as reproduced by ligand field calculations, suggesting a stronger hydrogen bonding due to the smaller substituent. We hypothesize that this strong bonding likely causes angular distortions, resulting in high ligand field splittings. Chemistry ; Luminescence ; Hydrogen bond ; Europium ; Counterion ; Ligand (biochemistry) ; Lanthanide ; Crystallography ; Ionic liquid ; Substituent ; Ligand field theory ; Inorganic chemistry ; Ion ; Photochemistry ; Stereochemistry ; Molecule ; Organic chemistry ; Catalysis Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Radioactive element chemistry and processing
Authors: Wei Hou | Shaoneng Hou | Yuang Gu | Shuning Zhang | Peixiang Ma | Hai‐Yu Hu | Hongtao Xu
Source: ChemBioChem (article, 2024-10-08)
Field: Chemistry — Organic Chemistry

Selenium(II)‐Nitrogen Exchange (SeNEx) Chemistry: A Good Chemistry Suitable for Nanomole‐Scale Parallel Synthesis, DNA‐encoded Library Synthesis and Bioconjugation The continuous development of click reactions with new connecting linkage is crucial for advancing the frontiers of click chemistry. Selenium-nitrogen exchange (SeNEx) chemistry, a versatile chemistry in click chemistry, represents an all-encompassing term for nucleophilic substitution events that replace nitrogen at an electrophilic selenium(II) center, enabling the flexible and efficient assembly of linkages around a Se(II) core. Several SeNEx chemistries have been developed inspired by the biochemical reaction between Ebselen and cysteine residue, and demonstrated significant potential in on-plate nanomole-scale parallel synthesis, selenium-containing DNA-encoded library (SeDEL) synthesis, as well as peptide and protein bioconjugation. This concept aims to present the origins, advancements, and applications of selenium(II)-nitrogen exchange (SeNEx) chemistry while also outlining the potential directions for future research in this field. Bioconjugation ; Chemistry ; Click chemistry ; Selenium ; Combinatorial chemistry ; Chalcogen ; Green chemistry ; Nanotechnology ; Organic chemistry ; Catalysis ; Reaction mechanism ; Materials science Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Jibin Shin | Mahnmin Choi | Doeun Shim | Tyler Joe Ziehl | Seongmin Park | Eunhye Cho | Peng Zhang | Hangil Lee | Joongoo Kang | Sohee Jeong
Source: JACS Au (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

Unveiling the Nanocluster Conversion Pathway for Highly Monodisperse InAs Colloidal Quantum Dots Colloidal quantum dots (CQDs) have garnered significant attention in nanoscience and technology, with a particular emphasis on achieving high monodispersity in their synthesis. Recent advances in understanding the chemistry of reaction intermediates such as magic-sized nanoclusters (MSC) have paved the way for innovative synthetic strategies. Notably, monodisperse CQDs of various compositions, including indium phosphide, indium arsenide, and cadmium chalcogenide, have been successfully prepared using nanocluster intermediates as single-source precursors. Still, the early stage conversion chemistry of these nanoclusters preceding CQD formation has not been fully unveiled yet. Herein, we report the first-order conversion of amorphous nanoclusters (AMCs) to InAs MSCs prior to the formation of CQDs. We find that MSC, isolated via gel-permeation chromatography, is more stable than purified AMCs, as demonstrated in various chemical and thermolytic reactions. While the surface of InAs AMCs and MSC is similarly bound with carboxylate ligands, detailed structural analyses employing synchrotron X-ray scattering and X-ray absorption spectroscopy unveil subtle distinctions arising from the distinct surface properties and structural disorder characteristics of InAs nanoclusters. We propose that InAs AMCs undergo a surface reduction and structural ordering process, resulting in the formation of an InAs MSC in a thermodynamically local minimum state. Furthermore, we demonstrate that both types of nanoclusters serve as viable precursors, providing a similar monomer supply rate at elevated temperatures of around 300 °C. This study offers invaluable insights into the interplay of structure and chemical stability in binary nanoclusters, enhancing our ability to design these nanoclusters as precursors for highly monodisperse CQDs. Nanoclusters ; Dispersity ; Materials science ; Quantum dot ; Amorphous solid ; Nanotechnology ; Nanoparticle ; Colloid ; Chemical engineering ; Chemistry ; Crystallography ; Physical chemistry ; Polymer chemistry Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Zeinab S. Sayed | Eman M. Hieba | Hany A. Batakoushy | Huda R. M. Rashdan | Enas Ismail | Saeid M. Elkatlawy | Amir Elzwawy
Source: RSC Advances (review, 2024-01-01)
Field: Materials Science — Biomaterials

Cancer treatment approaches within the frame of hyperthermia, drug delivery systems, and biosensors: concepts and future potentials This work presents a review of the therapeutic modalities and approaches for cancer treatment. A brief overview of the traditional treatment routes is presented in the introduction together with their reported side effects. A combination of the traditional approaches was reported to demonstrate an effective therapy until a few decades ago. With the improvement in the fabrication of nanomaterials, targeted therapy represents a novel therapeutic approach. This improvement established on nanoparticles is categorized into hyperthermia, drug delivery systems, and biosensors. Hyperthermia presents a personalized medicine-based approach in which targeted zones are heated up until the diseased tissue is destroyed by the thermal effect. The use of magnetic nanoparticles further improved the effectiveness of hyperthermia owing to the enhanced heating action, further increasing the accuracy of the targeting process. Nanoparticle-based biosensors present a smart nanodevice that can detect, monitor, and target tumor tissues by following the biomarkers in the body fluids. Magnetic nanoparticles offer a controlled thermo-responsive device that can be manipulated by changing the magnetic field, offering a more personalized and controlled hyperthermia therapeutic modality. Similarly, gold nanoparticles offer an effective aid in the hyperthermia treatment approach. Furthermore, carbon nanotubes and metal-organic frameworks present a cutting-edge approach to cancer treatment. A combination of functionalized nanoparticles offers a unique route for drug delivery systems, in which therapeutic agents carried by nanoparticles are guided into the human body and then released in the target spot. Modalities ; Cancer ; Drug delivery ; Cancer treatment ; Hyperthermia ; Treatment modality ; Cancer therapy ; Drug ; Frame (networking) ; Therapeutic modalities ; Cancer drugs ; Medicine ; Computer science ; Nanotechnology ; Pharmacology ; Materials science ; Internal medicine ; Sociology Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Nanoplatforms for cancer theranostics
Authors: Lynet Allan | R.E. Mapasha | Winfred M. Mulwa | Julius M. Mwabora | Robinson Musembi
Source: Results in Materials (article, 2024-03-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic applications The electronic, mechanical, elastic, dynamical, and optical properties of the ZrCoAs half-Heusler compound have been systematically investigated using the plane wave self-consistent field approach with the Perdew-Burke-Erzerhof generalized gradient approximation (GGA-PBE) exchange-correlation functional. The study includes examinations with and without spin orbit coupling (SOC) effects. Results indicate a decrease in the Kohn-Sham band gap with the inclusion of SOC effects. Electronic bandgap formation was attributed to Co 3d, Zr 3d, and As 2p for the conduction band, and Co 3d and As 2p for the valence band without SOC effects. With SOC, Co 5d, Zr 8d, and As 3p dominated the conduction band, while Co 3d and As 3p dominated the valence band. The lattice constant showed a 0. 063% decrease with the SOC effects, which is better aligned with the experimental observations. ZrCoAs demonstrated ductility, mechanical stability, and dynamical stability. The optical properties were found to be excellent for photovoltaic applications, suggesting its potential in solar energy conversion technology. This study provides valuable information on ZrCoAs and presents opportunities for its use in solar cells, optoelectronic devices, thermoelectric applications, and structural components. The material's versatility and suitability for practical applications make it a promising candidate for further exploration in renewable energy research. Semiconductor ; Photovoltaic system ; Materials science ; Condensed matter physics ; Optoelectronics ; Physics ; Electrical engineering ; Engineering Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials ; 2D Materials and Applications
Authors: Umme Hani | Vikram Choudhary | Mohammed Ghazwani | Yahia Alghazwani | Riyaz Ali M. Osmani | Gururaj S Kulkarni | H. G. Shivakumar | Shahid Ud Din Wani | Sathishbabu Paranthaman
Source: Pharmaceutics (review, 2024-11-27)
Field: Materials Science — Biomaterials

Nanocarriers for Delivery of Anticancer Drugs: Current Developments, Challenges, and Perspectives Cancer, the most common condition worldwide, ranks second in terms of the number of human deaths, surpassing cardiovascular diseases. Uncontrolled cell multiplication and resistance to cell death are the traditional features of cancer. The myriad of treatment options include surgery, chemotherapy, radiotherapy, and immunotherapy to treat this disease. Conventional chemotherapy drug delivery suffers from issues such as the risk of damage to benign cells, which can cause toxicity, and a few tumor cells withstand apoptosis, thereby increasing the likelihood of developing tolerance. The side effects of cancer chemotherapy are often more pronounced than its benefits. Regarding drugs used in cancer chemotherapy, their bioavailability and stability in the tumor microenvironment are the most important issues that need immediate addressing. Hence, an effective and reliable drug delivery system through which both rapid and precise targeting of treatment can be achieved is urgently needed. In this work, we discuss the development of various nanobased carriers in the advancement of cancer therapy-their properties, the potential of polymers for drug delivery, and recent advances in formulations. Additionally, we discuss the use of tumor metabolism-rewriting nanomedicines in strengthening antitumor immune responses and mRNA-based nanotherapeutics in inhibiting tumor progression. We also examine several issues, such as nanotoxicological studies, including their distribution, pharmacokinetics, and toxicology. Although significant attention is being given to nanotechnology, equal attention is needed in laboratories that produce nanomedicines so that they can record themselves in clinical trials. Furthermore, these medicines in clinical trials display overwhelming results with reduced side effects, as well as their ability to modify the dose of the drug. Nanocarriers ; Medicine ; Cancer ; Clinical trial ; Chemotherapy ; Drug delivery ; Radiation therapy ; Tumor microenvironment ; Drug ; Pharmacology ; Intensive care medicine ; Nanotechnology ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Jingyi Yan | Shijie Liu | Dani Sun | Siyuan Peng | Yongfei Ming | Abbas Ostovan | Zhihua Song | Jinmao You | Jinhua Li | Huaying Fan
Source: Sensors (review, 2024-11-02)
Field: Chemistry — Analytical Chemistry

Molecularly Imprinted Ratiometric Fluorescent Sensors for Analysis of Pharmaceuticals and Biomarkers Currently, analyzing pharmaceuticals and biomarkers is crucial for ensuring medication safety and protecting life and health, and there is an urgent need to develop new and efficient analytical techniques in view of the limitations of traditional analytical methods. Molecularly imprinted ratiometric fluorescent (MI-RFL) sensors have received increasing attention in the field of analytical detection due to their high selectivity, sensitivity and anti-interference ability, short response time, and visualization. This review summarizes the recent advances of MI-RFL sensors in the field of pharmaceuticals and biomarkers detection. Firstly, the fluorescence sources and working mechanisms of MI-RFL sensors are briefly introduced. On this basis, new techniques and strategies for preparing molecularly imprinted polymers, such as dummy template imprinting, nanoimprinting, multi-template imprinting, and stimulus-responsive imprinting strategies, are presented. Then, dual- and triple-emission types of fluorescent sensors are introduced. Subsequently, specific applications of MI-RFL sensors in pharmaceutical analysis and biomarkers detection are highlighted. In addition, innovative applications of MI-RFL sensors in point-of-care testing are discussed in-depth. Finally, the challenges of MI-RFL sensors for analysis of pharmaceuticals and biomarkers are proposed, and the research outlook and development trends of MI-RFL sensors are prospected. Nanotechnology ; Molecularly imprinted polymer ; Imprinting (psychology) ; Computer science ; Molecular imprinting ; Materials science ; Chemistry ; Selectivity Analytical chemistry methods development ; Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials
Authors: Elizabeth Murphy | Stephen J. Skala | Dimagi Kottage | Phillip Kohl | Youli Li | Cheng Zhang | Craig J. Hawker | Christopher M. Bates
Source: Physical Review Materials (article, 2024-01-25)
Field: Materials Science — Materials Chemistry

Accelerated discovery and mapping of block copolymer phase diagrams Block copolymers are widely used in many applications due to their spontaneous self-assembly into a variety of nanoscale morphologies. However, a grand challenge in navigating this diverse and ever-growing array of possible structures is the accelerated discovery, design, and implementation of materials. Here, we report a versatile and efficient strategy to accelerate materials discovery by rapidly building expansive, high-quality, and detailed block copolymer libraries through a combination of controlled polymerization and chromatographic separation. To illustrate the potential of this approach, a family of 16 parent diblock copolymers was synthesized and separated, leading to over 300 distinct and well-defined samples at the multigram scale. The resulting materials span a wide range of compositions with exceptional resolution in volume fraction and domain spacing that allows for the impact of monomer design on polymer self-assembly to be elucidated. Phase behavior that can be gleaned from these libraries includes the precise location of order-order boundaries and the identification of morphologies with extremely narrow windows of stability. This user-friendly, scalable, and automated approach to discovery significantly increases the availability of well-defined block copolymers with tailored molecular weights, molar-mass dispersities, compositions, and segregation strengths, accelerating the study of structure-property relationships in advanced soft materials. Published by the American Physical Society 2024 Materials science ; Copolymer ; Phase diagram ; Phase (matter) ; Composite material ; Polymer Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Advanced Polymer Synthesis and Characterization
Authors: Junlan Zeng | Xiaoqiang Liu | Zhaoyue Dong | Fang‐Yuan Zhang | Fei Qiu | Mingyu Zhong | Tengfei Zhao | Chunxian Yang | Lingjiang Zeng | Xiaozhong Lan | Hongbo Zhang | Junhui Zhou | Min Chen | Kexuan Tang | Zhihua Liao
Source: Nature Communications (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Discovering a mitochondrion-localized BAHD acyltransferase involved in calystegine biosynthesis and engineering the production of 3β-tigloyloxytropane Solanaceous plants produce tropane alkaloids (TAs) via esterification of 3α- and 3β-tropanol. Although littorine synthase is revealed to be responsible for 3α-tropanol esterification that leads to hyoscyamine biosynthesis, the genes associated with 3β-tropanol esterification are unknown. Here, we report that a BAHD acyltransferase from Atropa belladonna, 3β-tigloyloxytropane synthase (TS), catalyzes 3β-tropanol and tigloyl-CoA to form 3β-tigloyloxytropane, the key intermediate in calystegine biosynthesis and a potential drug for treating neurodegenerative disease. Unlike other cytosolic-localized BAHD acyltransferases, TS is localized to mitochondria. The catalytic mechanism of TS is revealed through molecular docking and site-directed mutagenesis. Subsequently, 3β-tigloyloxytropane is synthesized in tobacco. A bacterial CoA ligase (PcICS) is found to synthesize tigloyl-CoA, an acyl donor for 3β-tigloyloxytropane biosynthesis. By expressing TS mutant and PcICS, engineered Escherichia coli synthesizes 3β-tigloyloxytropane from tiglic acid and 3β-tropanol. This study helps to characterize the enzymology and chemodiversity of TAs and provides an approach for producing 3β-tigloyloxytropane. Acyltransferase ; Biosynthesis ; Biochemistry ; Acyltransferases ; Hyoscyamine ; ATP synthase ; DNA ligase ; Transferase ; Mutant ; Tropane ; Enzyme ; Mitochondrion ; Chemistry ; Biology ; Gene ; Stereochemistry Enzyme Structure and Function ; Genomics and Phylogenetic Studies ; Biochemical and Molecular Research
Authors: Abera Demeke Ambaye | Melaku Dereje Mamo | Yaschelewal Zigyalew | Wondimagegne Mamo Mengistu | Jemal Fito | Touhami Mokrani | Bulelwa Ntsendwana
Source: Frontiers in Sensors (review, 2024-11-08)
Field: Materials Science — Materials Chemistry

The development of carbon nanostructured biosensors for glucose detection to enhance healthcare services: a review In this review, the forefront of biosensor development has been marked by a profound exploration of carbon nanostructured materials for the specific application of glucose detection. Moreover, this progressive line of inquiry capitalizes on the distinctive attributes of carbon nanostructured materials such as carbon nanotubes, carbon quantum dots, and graphene which exhibit unique characteristics in the development of biosensor engineering design. It also enhanced analytical performances regarding the limit of detection, selectivity, sensitivity, and reproducibility towards glucose detection in biological samples. Most importantly, the strategic integration of carbon nanostructured-based biosensor architectures has played a significant role in advancements, characterized by heightened sensitivity, exquisite selectivity, and augmented stability in glucose detection processes. Furthermore, utilizing these advanced materials has engendered a transformative impact on electrochemical properties, propelling the biosensors to achieve rapid and precise glucose-sensing capabilities. The confluence of carbon nanostructures with biosensor technology has not only elevated the scientific understanding of glucose detection mechanisms. Still, it has also paved the way for miniaturized and portable biosensors. This transformative shift holds great promise for the realization of point-of-care diagnostics, representing a pivotal step towards durability and efficient glucose monitoring in health/medical care. These advancements emphasize the crucial role of carbon nanostructured-based biosensors in opening the way to a new avenue of superiority and effectiveness in diabetes management. Conclusively, the challenges and, in a forward-looking stance, the prospective futures of glucose biosensors anchored on carbon nanostructured frameworks were considered. Biosensor ; Nanotechnology ; Health care ; Carbon fibers ; Business ; Computer science ; Materials science ; Economics Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Cyril Charlier | Sabine Gavalda | Jelena Grga | Laura Perrot | Valeria Gabrielli | Frank Löhr | Julia Schörghuber | Roman J. Lichtenecker | Grégory Arnal | Alain Marty | Vincent Tournier | Guy Lippens
Source: Biophysical Journal (article, 2024-04-25)
Field: Materials Science — Materials Chemistry

Exploring the pH dependence of an improved PETase Chemistry Enzyme Structure and Function ; Cancer Research and Treatments ; Click Chemistry and Applications