jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: N. Jeelan Basha | S. M. Basavarajaiah | K. Shyamsunder
Source: Molecular Diversity (review, 2022-01-25)
Field: Chemistry — Organic Chemistry

Therapeutic potential of pyrrole and pyrrolidine analogs: an update Pyrrolidine ; Pyrrole ; Chemistry ; Pyrroline ; Biomolecule ; Combinatorial chemistry ; Myoglobin ; Organic chemistry ; Biochemistry Synthesis and Characterization of Pyrroles ; Biochemical and Molecular Research ; Synthesis and biological activity
Authors: Minkai Xu | Lantao Yu | Yang Song | Chence Shi | Stefano Ermon | Jian Tang
Source: arXiv (Cornell University) (preprint, 2022-03-06)
Field: Materials Science — Materials Chemistry

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative models. Inspired by the diffusion process in classical non-equilibrium thermodynamics where heated particles will diffuse from original states to a noise distribution, in this paper, we propose a novel generative model named GeoDiff for molecular conformation prediction. GeoDiff treats each atom as a particle and learns to directly reverse the diffusion process (i.e., transforming from a noise distribution to stable conformations) as a Markov chain. Modeling such a generation process is however very challenging as the likelihood of conformations should be roto-translational invariant. We theoretically show that Markov chains evolving with equivariant Markov kernels can induce an invariant distribution by design, and further propose building blocks for the Markov kernels to preserve the desirable equivariance property. The whole framework can be efficiently trained in an end-to-end fashion by optimizing a weighted variational lower bound to the (conditional) likelihood. Experiments on multiple benchmarks show that GeoDiff is superior or comparable to existing state-of-the-art approaches, especially on large molecules. Markov chain ; Computer science ; Invariant (physics) ; Generative model ; Statistical physics ; Conditional probability distribution ; Diffusion process ; Generative grammar ; Algorithm ; Artificial intelligence ; Mathematics ; Machine learning ; Physics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Trevon Badloe | Joohoon Kim | Inki Kim | Wonsik Kim | Wook Sung Kim | Young‐Ki Kim | Junsuk Rho
Source: Light Science & Applications (article, 2022-04-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Liquid crystal-powered Mie resonators for electrically tunable photorealistic color gradients and dark blacks Taking inspiration from beautiful colors in nature, structural colors produced from nanostructured metasurfaces have shown great promise as a platform for bright, highly saturated, and high-resolution colors. Both plasmonic and dielectric materials have been employed to produce static colors that fulfil the required criteria for high-performance color printing, however, for practical applications in dynamic situations, a form of tunability is desirable. Combinations of the additive color palette of red, green, and blue enable the expression of further colors beyond the three primary colors, while the simultaneous intensity modulation allows access to the full color gamut. Here, we demonstrate an electrically tunable metasurface that can represent saturated red, green, and blue pixels that can be dynamically and continuously controlled between on and off states using liquid crystals. We use this to experimentally realize ultrahigh-resolution color printing, active multicolor cryptographic applications, and tunable pixels toward high-performance full-color reflective displays. Gamut ; Structural coloration ; Primary color ; Materials science ; Palette (painting) ; Optoelectronics ; High color ; Pixel ; RGB color model ; Color filter array ; Optics ; Plasmon ; Full color ; Computer science ; Color image ; Color gel ; Nanotechnology ; Computer vision ; Physics ; Photonic crystal ; Image (mathematics) ; Image processing Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Liquid Crystal Research Advancements
Authors: Yibin Jiang | Daniel Salley | Abhishek Sharma | Graham Keenan | Margaret Mullin | Leroy Cronin
Source: Science Advances (article, 2022-10-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An artificial intelligence enabled chemical synthesis robot for exploration and optimization of nanomaterials We present an autonomous chemical synthesis robot for the exploration, discovery, and optimization of nanostructures driven by real-time spectroscopic feedback, theory, and machine learning algorithms that control the reaction conditions and allow the selective templating of reactions. This approach allows the transfer of materials as seeds between cycles of exploration, opening the search space like gene transfer in biology. The open-ended exploration of the seed-mediated multistep synthesis of gold nanoparticles (AuNPs) via in-line ultraviolet-visible characterization led to the discovery of five categories of nanoparticles by only performing ca. 1000 experiments in three hierarchically linked chemical spaces. The platform optimized nanostructures with desired optical properties by combining experiments and extinction spectrum simulations to achieve a yield of up to 95%. The synthetic procedure is outputted in a universal format using the chemical description language (χDL) with analytical data to produce a unique digital signature to enable the reproducibility of the synthesis. Computer science ; Nanotechnology ; Nanoparticle ; Robot ; Chemical space ; Characterization (materials science) ; Synthetic biology ; Materials science ; Biological system ; Artificial intelligence ; Chemistry ; Bioinformatics Gold and Silver Nanoparticles Synthesis and Applications ; Machine Learning in Materials Science ; Advanced Nanomaterials in Catalysis
Authors: Roberta Bilardo | Federico Traldi | Alena Vdovchenko | Marina Resmini
Source: Wiley Interdisciplinary Reviews Nanomedicine and Nanobiotechnology (review, 2022-03-07)
Field: Materials Science — Biomaterials

Influence of surface chemistry and morphology of nanoparticles on protein corona formation Nanomaterials offer promising solutions as drug delivery systems and imaging agents in response to the demand for better therapeutics and diagnostics. However, the limited understanding of the interaction between nanoparticles and biological entities is currently hampering the development of new systems and their applications in clinical settings. Proteins and lipids in biological fluids are known to complex with nanoparticles to form a "biomolecular corona". This has been shown to affect particles' morphology and behavior in biological systems and their interactions with cells. Hence, understanding how nanomaterials' physicochemical properties affect the formation and composition of this biocorona is a crucial step. This work evaluates existing literature on how morphology (size and shape), and surface chemistry (charge and hydrophobicity) of nanoparticles influence the formation of protein corona. The latest evidence suggest that although surface charge promotes the interaction with proteins and lipids, surface chemistry plays a leading role in determining the affinity of the nanoparticle for biomolecules and, ultimately, the composition of the corona. More recently the study of additional nanoparticles' properties like shape and surface chirality have demonstrated a significant effect on protein corona architecture, providing new tools to tailor biomolecular corona formation. This article is categorized under: Therapeutic Approaches and Drug Discovery > Emerging Technologies Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials. Nanomedicine ; Nanotechnology ; Nanomaterials ; Nanoparticle ; Biomolecule ; Drug delivery ; Corona (planetary geology) ; Surface charge ; Chemistry ; Biophysics ; Materials science ; Biology Nanoparticle-Based Drug Delivery ; Minerals Flotation and Separation Techniques ; Polymer Surface Interaction Studies
Authors: Saman Sargazi | Ushna Laraib | Simge Er Zeybekler | Abbas Rahdar | Mohadeseh Hassanisaadi | Muhammad Nadeem Zafar | Ana M. Díez‐Pascual | Muhammad Bilal
Source: Nanomaterials (review, 2022-03-27)
Field: Materials Science — Materials Chemistry

Application of Green Gold Nanoparticles in Cancer Therapy and Diagnosis Nanoparticles are currently used for cancer theranostics in the clinical field. Among nanoparticles, gold nanoparticles (AuNPs) attract much attention due to their usability and high performance in imaging techniques. The wide availability of biological precursors used in plant-based synthesized AuNPs allows for the development of large-scale production in a greener manner. Conventional cancer therapies, such as surgery and chemotherapy, have significant limitations and frequently fail to produce satisfying results. AuNPs have a prolonged circulation time, allow easy modification with ligands detected via cancer cell surface receptors, and increase uptake through receptor-mediated endocytosis. To exploit these unique features, studies have been carried out on the use of AuNPs as contrast agents for X-ray-based imaging techniques (i.e., computed tomography). As nanocarriers, AuNPs synthesized by nontoxic and biocompatible plants to deliver therapeutic biomolecules could be a significant stride forward in the effective treatment of various cancers. Fluorescent-plant-based markers, including AuNPs, fabricated using <i>Medicago sativa</i>, <i>Olax Scandens</i>, <i>H. ambavilla</i>, and <i>H. lanceolatum</i>, have been used in detecting cancers. Moreover, green synthesized AuNPs using various extracts have been applied for the treatment of different types of solid tumors. However, the cytotoxicity of AuNPs primarily depends on their size, surface reactivity, and surface area. In this review, the benefits of plant-based materials in cancer therapy are firstly explained. Then, considering the valuable position of AuNPs in medicine, the application of AuNPs in cancer therapy and detection is highlighted with an emphasis on limitations faced by the application of such NPs in drug delivery platforms. Colloidal gold ; Nanotechnology ; Nanocarriers ; Nanomedicine ; Materials science ; Nanoparticle ; Cancer therapy ; Endocytosis ; Biomolecule ; Cancer ; Cancer cell ; Drug delivery ; Cancer treatment ; Biocompatible material ; Biomedical engineering ; Chemistry ; Medicine ; Cell ; Internal medicine ; Biochemistry Nanoparticles: synthesis and applications ; Scientific and Engineering Research Topics ; Graphene and Nanomaterials Applications
Authors: Matthew Tamasi | Roshan Patel | Carlos H. Borca | Shashank Kosuri | Heloise Mugnier | Rahul Upadhya | N. Sanjeeva Murthy | Michael E. Webb | Adam J. Gormley
Source: Advanced Materials (article, 2022-05-20)
Field: Materials Science — Materials Chemistry

Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids Polymer-protein hybrids are intriguing materials that can bolster protein stability in non-native environments, thereby enhancing their utility in diverse medicinal, commercial, and industrial applications. One stabilization strategy involves designing synthetic random copolymers with compositions attuned to the protein surface, but rational design is complicated by the vast chemical and composition space. Here, a strategy is reported to design protein-stabilizing copolymers based on active machine learning, facilitated by automated material synthesis and characterization platforms. The versatility and robustness of the approach is demonstrated by the successful identification of copolymers that preserve, or even enhance, the activity of three chemically distinct enzymes following exposure to thermal denaturing conditions. Although systematic screening results in mixed success, active learning appropriately identifies unique and effective copolymer chemistries for the stabilization of each enzyme. Overall, this work broadens the capabilities to design fit-for-purpose synthetic copolymers that promote or otherwise manipulate protein activity, with extensions toward the design of robust polymer-protein hybrid materials. Copolymer ; Rational design ; Robustness (evolution) ; Polymer ; Materials science ; Nanotechnology ; Biochemical engineering ; Protein engineering ; Computer science ; Enzyme ; Engineering ; Chemistry ; Biochemistry Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Protein Structure and Dynamics
Authors: Vishal Chaudhary | Virat Khanna | Hafiz Taimoor Ahmed Awan | Kamaljit Singh | Mohammad Khalid | Yogendra Kumar Mishra | Shekhar Bhansali | Chenzhong Li | Ajeet Kaushik
Source: Biosensors and Bioelectronics (review, 2022-10-27)
Field: Materials Science — Materials Chemistry

Towards hospital-on-chip supported by 2D MXenes-based 5th generation intelligent biosensors MXenes ; Biosensor ; Nanotechnology ; Computer science ; Internet of Things ; Lab-on-a-chip ; Materials science ; Embedded system ; Microfluidics MXene and MAX Phase Materials ; Advanced biosensing and bioanalysis techniques ; Graphene and Nanomaterials Applications
Authors: Chao Zeng | Hua Lü | Dong Mao | Yueqing Du | Hua He | Wei Zhao | Jianlin Zhao
Source: Opto-Electronic Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene-empowered dynamic metasurfaces and metadevices Metasurfaces, with extremely exotic capabilities to manipulate electromagnetic (EM) waves, have derived a plethora of advanced metadevices with intriguing functionalities. Tremendous endeavors have been mainly devoted to the static metasurfaces and metadevices, where the functionalities cannot be actively tuned in situ post-fabrication. Due to the intrinsic advantage of active tunability by external stimulus, graphene has been successively demonstrated as a favorable candidate to empower metasurfaces with remarkably dynamic tunability, and their recent advances are propelling the EM wave manipulations to a new height: from static to dynamic. Here, we review the recent progress on dynamic metasurfaces and metadevices enabled by graphene with the focus on electrically-controlled dynamic manipulation of the EM waves covering the mid-infrared, terahertz, and microwave regimes. The fundamentals of graphene, including basic material properties and plasmons, are first discussed. Then, graphene-empowered dynamic metasurfaces and metadevices are divided into two categories, i.e., metasurfaces with building blocks of structured graphene and hybrid metasurfaces integrated with graphene, and their recent advances in dynamic spectrum manipulation, wavefront shaping, polarization control, and frequency conversion in near/far fields and global/local ways are elaborated. In the end, we summarize the progress, outline the remaining challenges, and prospect the potential future developments. Graphene ; Plasmon ; Metamaterial ; Terahertz radiation ; Nanotechnology ; Computer science ; Microwave ; Optical engineering ; Physics ; Materials science ; Optoelectronics ; Optics ; Telecommunications Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies
Authors: Tianzhu Zhou | Yang-Zhe Yu | Bing He | Zhe Wang | Ting Xiong | Zhixun Wang | Yanting Liu | Jiwu Xin | Miao Qi | Haozhe Zhang | Xuhui Zhou | Liheng Gao | Qunfeng Cheng | Lei Wei
Source: Nature Communications (article, 2022-08-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultra-compact MXene fibers by continuous and controllable synergy of interfacial interactions and thermal drawing-induced stresses Recent advances in MXene (Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>) fibers, prepared from electrically conductive and mechanically strong MXene nanosheets, address the increasing demand of emerging yet promising electrode materials for the development of textile-based devices and beyond. However, to reveal the full potential of MXene fibers, reaching a balance between electrical conductivity and mechanical property is still the fundamental challenge, mainly due to the difficulties to further compact the loose MXene nanosheets. In this work, we demonstrate a continuous and controllable route to fabricate ultra-compact MXene fibers with an in-situ generated protective layer via the synergy of interfacial interactions and thermal drawing-induced stresses. The resulting ultra-compact MXene fibers with high orientation and low porosity exhibit not only excellent tensile strength and ultra-high toughness, but also high electrical conductivity. Then, we construct meter-scale MXene textiles using these ultra-compact fibers to achieve high-performance electromagnetic interference shielding and personal thermal management, accompanied by the high mechanical durability and stability even after multiple washing cycles. The demonstrated generic strategy can be applied to a broad range of nanostructured materials to construct functional fibers for large-scale applications in both space and daily lives. Materials science ; Composite material ; Toughness ; Porosity ; Fiber ; Electrical conductor ; Electromagnetic shielding ; Durability ; Ultimate tensile strength ; Electrode ; Structural material Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; MXene and MAX Phase Materials
Authors: Elı́ Sánchez-González | Min Ying Tsang | Javier Troyano | Gavin A. Craig | Shuhei Furukawa
Source: Chemical Society Reviews (review, 2022-01-01)
Field: Chemistry — Organic Chemistry

Assembling metal–organic cages as porous materials Metal–organic cages are processable porous molecules that can be assembled into a range of macroscopic porous materials. Porosity ; Materials science ; Porous medium ; Nanotechnology ; Soft materials ; Composite material Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Ksenia A. Mitusova | Oleksii O. Peltek | Timofey E. Karpov | Аlbert R. Muslimov | Mikhail V. Zyuzin | Alexander S. Timin
Source: Journal of Nanobiotechnology (review, 2022-09-15)
Field: Materials Science — Biomaterials

Overcoming the blood–brain barrier for the therapy of malignant brain tumor: current status and prospects of drug delivery approaches Besides the broad development of nanotechnological approaches for cancer diagnosis and therapy, currently, there is no significant progress in the treatment of different types of brain tumors. Therapeutic molecules crossing the blood-brain barrier (BBB) and reaching an appropriate targeting ability remain the key challenges. Many invasive and non-invasive methods, and various types of nanocarriers and their hybrids have been widely explored for brain tumor treatment. However, unfortunately, no crucial clinical translations were observed to date. In particular, chemotherapy and surgery remain the main methods for the therapy of brain tumors. Exploring the mechanisms of the BBB penetration in detail and investigating advanced drug delivery platforms are the key factors that could bring us closer to understanding the development of effective therapy against brain tumors. In this review, we discuss the most relevant aspects of the BBB penetration mechanisms, observing both invasive and non-invasive methods of drug delivery. We also review the recent progress in the development of functional drug delivery platforms, from viruses to cell-based vehicles, for brain tumor therapy. The destructive potential of chemotherapeutic drugs delivered to the brain tumor is also considered. This review then summarizes the existing challenges and future prospects in the use of drug delivery platforms for the treatment of brain tumors. Nanocarriers ; Medicine ; Drug delivery ; Brain tumor ; Brain cancer ; Blood–brain barrier ; Drug ; Cancer therapy ; Neuroscience ; Cancer ; Bioinformatics ; Pharmacology ; Pathology ; Nanotechnology ; Biology ; Central nervous system ; Internal medicine Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Lizhi Tang | Yanbin Zhang | Changhe Li | Zongming Zhou | Xiaolin Nie | Yun Chen | Huajun Cao | Бо Лю | Naiqing Zhang | Zafar Said | Sujan Debnath | Muhammad Jamil | Hafız Muhammad Ali | Shubham Sharma
Source: Chinese Journal of Mechanical Engineering (article, 2022-01-09)
Field: Materials Science — Materials Chemistry

Biological Stability of Water-Based Cutting Fluids: Progress and Application Abstract The application of cutting fluid in the field of engineering manufacturing has a history of hundreds of years, and it plays a vital role in the processing efficiency and surface quality of parts. Among them, water-based cutting fluid accounts for more than 90% of the consumption of cutting fluid. However, long-term recycling of water-based cutting fluid could easily cause deterioration, and the breeding of bacteria could cause the cutting fluid to fail, increase manufacturing costs, and even endanger the health of workers. Traditional bactericides could improve the biological stability of cutting fluids, but they are toxic to the environment and do not conform to the development trend of low-carbon manufacturing. Low-carbon manufacturing is inevitable and the direction of sustainable manufacturing. The use of nanomaterials, transition metal complexes, and physical sterilization methods on the bacterial cell membrane and genetic material could effectively solve this problem. In this article, the mechanism of action of additives and microbial metabolites was first analyzed. Then, the denaturation mechanism of traditional bactericides on the target protein and the effect of sterilization efficiency were summarized. Further, the mechanism of nanomaterials disrupting cell membrane potential was discussed. The effects of lipophilicity and the atomic number of transition metal complexes on cell membrane penetration were also summarized, and the effects of ultraviolet rays and ozone on the destruction of bacterial genetic material were reviewed. In other words, the bactericidal performance, hazard, degradability, and economics of various sterilization methods were comprehensively evaluated, and the potential development direction of improving the biological stability of cutting fluid was proposed. Sterilization (economics) ; Cutting fluid ; Biochemical engineering ; Membrane ; Environmental science ; Process engineering ; Chemistry ; Nanotechnology ; Materials science ; Metallurgy ; Machining ; Business ; Engineering Nanoparticles: synthesis and applications ; Healthcare and Environmental Waste Management ; Microplastics and Plastic Pollution