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arXiv 2023年

作者： Takaba, Kenichiro Pulido, Iván Behara, Pavan Kumar Cavender, Chapin E. Friedman, Anika J. Henry, Michael M. MacDermott-Opeskin, Hugo Iacovella, Christopher R. Nagle, Arnav M. Payne, Alexander Matthew Shirts, Michael R. Mobley, David L. Chodera, John D. Wang, Yuanqing Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Pharmaceuticals Research Center Advanced Drug Discovery Asahi Kasei Pharma Corporation Shizuoka410-2321 Japan Center for Neurotherapeutics Department of Pathology and Laboratory Medicine University of California IrvineCA92697 United States Skaggs School of Pharmacy and Pharmaceutical Sciences University of California 9500 Gilman Drive La Jolla San DiegoCA92093 United States Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Open Molecular Software Foundation DavisCA95618 United States Department of Bioengineering University of California Berkeley BerkeleyCA94720 United States Department of Pharmaceutical Sciences University of California IrvineCA92697 United States Tri-Institutional Ph.D. Program in Chemical Biology Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Simons Center for Computational Physical Chemistry Center for Data Science New York University New YorkNY10004 United States

The development of reliable and extensible molecular mechanics (MM) force fields—fast, empirical models characterizing the potential energy surface of molecular systems—is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, espaloma-0.3, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, espaloma-0.3 reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest. © 2023, CC BY.

关键词： Quantum chemistry

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Correction to: Improvement of recycled concrete aggregate using alkali-activated binder treatment

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materials and Structures 2022年第1期55卷 1-1页

作者： Damrongwiriyanupap, Nattapong Wachum, Akaraphol Khansamrit, Kamonphop Detphan, Satakhun Hanjitsuwan, Sakonwan Phoo-ngernkham, Tanakorn Sukontasukkul, Piti Li, Long-yuan Chindaprasirt, Prinya Department of Civil Engineering School of Engineering University of Phayao Phayao Thailand Sustainable Construction Material Technology Research Unit Department of Civil Engineering Faculty of Engineering and Technology Rajamangala University of Technology Isan Nakhon Ratchasima Thailand Program of Civil Technology Faculty of Industrial Technology Lampang Rajabhat University Lampang Thailand Construction and Building Materials Research Center Department of Civil Engineering Faculty of Engineering King Mongkut’s University of Technology-North Bangkok Bangkok Thailand School of Engineering Faculty of Science and Engineering Plymouth University Plymouth United Kingdom Sustainable Infrastructure Research and Development Center Department of Civil Engineering Faculty of Engineering Khon Kaen University Khon Kaen Thailand Academy of Science The Royal Society of Thailand Dusit Bangkok Thailand

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Overcoming the surface paradox: Buried perovskite quantum dots in wide-bandgap perovskite thin films

arXiv

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arXiv 2025年

作者： Zhang, Hao Pasha, Altaf Metcalf, Isaac Zhou, Jianlin Staunstrup, Mathias Zhu, Yunxuan Liao, Shusen Ssennyimba, Ken Chen, Jia-Shiang Reddy, Surya Prakash Thébaud, Simon Hou, Jin Shuai, Xinting Mandani, Faiz Sidhik, Siraj Jones, Matthew R. Ma, Xuedan Balakrishna, R. Geetha Susarla, Sandhya Ginger, David S. Katan, Claudine Kanatzidis, Mercouri G. Bawendi, Moungi G. Natelson, Douglas Tamarat, Philippe Lounis, Brahim Even, Jacky Mohite, Aditya D. Department of Chemical and Biomolecular Engineering Rice University HoustonTX77005 United States Applied Physics Program Smalley‐Curl Institute Rice University HoustonTX77005 United States Centre for Nano and Material Sciences Jain University Jain Global Campus Kanakapura Karnataka Bangalore562112 India Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Université de Bordeaux LP2N Talence France Institut d’Optique CNRS LP2N Talence France Department of Physics and Astronomy Rice University HoustonTX77005 United States Center for Nanoscale Materials Argonne National Laboratory LemontIL60439 United States School for Engineering of Matter Transport and Energy Arizona State University TempeAZ85281 United States UMR 6082 CNRS INSA de Rennes Rennes35708 France Department of Chemistry Rice University HoustonTX77005 United States Department of Chemistry University of Washington Box 351700 SeattleWA98195-1700 United States UMR 6226 Rennes35000 France Department of Chemistry Northwestern University EvanstonIL United States Department of Chemistry Massachusetts Institute of Technology 77 Massachusetts Avenue CambridgeMA02139 United States Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States

Colloidal perovskite quantum dots (PQDs) are an exciting platform for on-demand quantum, and classical optoelectronic and photonic devices. However, their potential success is limited by the extreme sensitivity and low stability arising from their weak intrinsic lattice bond energy and complex surface chemistry. Here we report a novel platform of buried perovskite quantum dots (b-PQDs) in a three-dimensional perovskite thin-film, fabricated using one-step, flash annealing, which overcomes surface related instabilities in colloidal perovskite dots. The b-PQDs demonstrate ultrabright and stable single-dot emission, with resolution-limited linewidths below 130 μeV, photon-antibunching (g2(0)=0.1), no blinking, suppressed spectral diffusion, and high photon count rates of 104/s, consistent with unity quantum yield. The ultrasharp linewidth resolves exciton fine-structures (dark and triplet excitons) and their dynamics under a magnetic field. Additionally, b-PQDs can be electrically driven to emit single photons with 1 meV linewidth and photon-antibunching (g2(0)=0.4). These results pave the way for on-chip, low-cost single-photon sources for next generation quantum optical communication and sensing. © 2025, CC BY.

关键词： Photons

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engineering Native Biological Complexity from the Inside-out and Outside-in

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Nature chemical engineering 2024年第1期1卷 2-5页

作者： Cole A DeForest Bruce E Kirkpatrick Kristi S Anseth Department of Chemical Engineering University of Washington Seattle WA 98195 USA. Department of Bioengineering University of Washington Seattle WA 98195 USA. Department of Chemistry University of Washington Seattle WA 98195 USA. Institute of Stem Cell & Regenerative Medicine University of Washington Seattle WA 98109 USA. Molecular Engineering & Sciences Institute University of Washington Seattle WA 98195 USA. Institute for Protein Design University of Washington Seattle WA 98195 USA. Department of Chemical and Biological Engineering University of Colorado Boulder CO 80303 USA. The BioFrontiers Institute University of Colorado Boulder CO 80303 USA. Medical Scientist Training Program School of Medicine University of Colorado Aurora CO 80045 USA. Materials Science and Engineering Program University of Colorado Boulder CO 80303 USA.

Focusing on engineering control over cell function and fate, this article examines the critical balance of 'outside-in' and 'inside-ouť signaling in tissue development and regeneration. It highlights emerging strategies to manipulate these interactions, including biomaterial design and synthetic biology to influence this delicate equilibrium and fine tune cellular responses.

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Direct writing of PVBVA/Ti 3 C 2 T x (MXene) triboelectric nanogenerators for energy harvesting and sensing applications

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Nano Energy 2025年 142卷

作者： Ajay Pratap Fereshteh Rajabi Kouchi Hailey Burgoyne Michael Curtis Attila Rektor Myeong-Lok Seol Naqsh E. Mansoor Tony Valayil Varghese Josh Eixenberger Corey M. Efaw Matt Zuzelski Isaac Little Kiyo Fujimoto Zhangxian Deng Christopher E. Shuck Jessica E. Koehne David Estrada Micron School of Material Science and Engineering Boise State University Boise ID 83725 USA Biomolecular Sciences Graduate Program Boise State University Boise ID 83725 USA NASA Ames Research Center Universities Space Research Association Moffett Field CA 94035 USA Department of Physics Boise State University Boise ID 83725 USA Center for Advanced Energy Studies Boise State University Boise ID 83725 USA Department of Mechanical and Biomedical Engineering Boise State University Boise ID 83725 USA Idaho National Laboratory Idaho Falls ID 83415 USA A.J. Drexel Nanomaterials Institute and Department of Materials Science and Engineering Drexel University Philadelphia PA 19104 USA Department of Chemistry and Chemical Biology Rutgers University Piscataway NJ 08854 USA

Triboelectric nanogenerators (TENGs) have gained recognition for their potential to convert mechanical energy into electrical energy, making them attractive for applications in healthcare, robotics, and human-device interfaces. However, many TENG devices rely on fluorinated polymers for high charge generation and involve complex fabrication processes, which limit their practicality and environmental sustainability. Here, we developed an eco-friendly composite of poly (vinyl butyral-co-vinyl alcohol-co-vinyl acetate) (PVBVA) and Ti₃C₂T ₓ MXene for extrusion printing onto aluminum foil substrates, enabling the additive manufacturing of TENGs. Experimental results indicate that integrating 5.5 mg mL -1 of MXene (P-MX 5.5) into PVBVA resulted in a power density of 760 mW·m⁻², with simultaneous improvements in open-circuit voltage (129 %) and short-circuit current (250 %), demonstrating enhanced charge transfer efficiency. Beyond aluminum foil-based devices, we further explored the fully printed P-MX 5.5 TENG by utilizing silver ink electrodes, eliminating the need for aluminum foil. This fully printed, flexible TENG was successfully used for real-time human motion sensing, demonstrating its ability to detect activities such as walking, running, knee bending, and jumping. Collectively, our additively manufactured and sustainable PVBVA-MXene TENG composites, including both aluminum-based and fully printed versions, show promise for future energy harvesters, sensors, wearable electronics, healthcare, and robotic applications.

关键词： Triboelectric nanogenerator PVBVA MXene Additive manufacturing

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Benchmark problems for transcranial ultrasound simulation: Intercomparison of compressional wave models

arXiv

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arXiv 2022年

作者： Aubry, Jean-Francois Bates, Oscar Boehm, Christian Pauly, Kim Butts Christensen, Douglas Cueto, Carlos Gélat, Pierre Guasch, Lluis Jaros, Jiri Jing, Yun Jones, Rebecca Li, Ningrui Marty, Patrick Montanaro, Hazael Neufeld, Esra Pichardo, Samuel Pinton, Gianmarco Pulkkinen, Aki Stanziola, Antonio Thielscher, Axel Treeby, Bradley Van't Wout, Elwin Physics for Medicine Paris INSERM U1273 ESPCI Paris PSL University CNRS UMR 8063 France Department of Bioengineering Imperial College London Exhibition Road LondonSW7 2AZ United Kingdom Institute of Geophysics ETH Zürich Sonneggstrasse 5 Zürich8092 Switzerland Department of Radiology Stanford University StanfordCA United States Department of Biomedical Engineering Department of Electrical and Computer Engineering University of Utah United States Department of Surgical Biotechnology Division of Surgery and Interventional Science University College London LondonNW3 2PF United Kingdom Earth Science and Engineering Department Imperial College London London United Kingdom Centre of Excellence IT4Innovations Faculty of Information Technology Brno University of Technology Bozetechova 2 Brno612 00 Czech Republic Graduate Program in Acoustics The Pennsylvania State University University Park PA16802 United States Joint Department of Biomedical Engineering University of North Carolina at Chapel Hill North Carolina State University NC United States Department of Electrical Engineering Stanford University StanfordCA United States Zurich Switzerland Laboratory for Acoustics / Noise control Empa Swiss Federal Laboratories for Materials Science and Technology Dubendorf Switzerland Zurich Switzerland Radiology and Clinical Neurosciences Departments Cumming School of Medicine University of Calgary Canada Department of Applied Physics University of Eastern Finland Kuopio70211 Finland Department of Medical Physics and Biomedical Engineering University College London Gower Street LondonWC1E 6BT United Kingdom Technical University of Denmark Denmark Danish Research Center for Magnetic Resonance Copenhagen University Hospital Hvidovre Denmark Institute for Mathematical and Computational Engineering School of Engineering and Faculty of Mathematics Pontificia Universidad Catolica de Chile Santiago Chile

Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow intercomparison between the different modeling tools and techniques used by the community, an international working group was convened to formulate a set of numerical benchmarks. Here, these benchmarks are presented, along with intercomparison results. Nine different benchmarks of increasing geometric complexity are defined. These include a single-layer planar bone immersed in water, a multi-layer bone, and a whole skull. Two transducer configurations are considered (a focused bowl and a plane piston), giving a total of 18 permutations of the benchmarks. Eleven different modeling tools are used to compute the benchmark results. The models span a wide range of numerical techniques, including the finite-difference time-domain method, angular-spectrum method, pseudospectral method, boundary-element method, and spectral-element method. Good agreement is found between the models, particularly for the position, size, and magnitude of the acoustic focus within the skull. When comparing results for each model with every other model in a cross comparison, the median values for each benchmark for the difference in focal pressure and position are less than 10% and 1 mm, respectively. The benchmark definitions, model results, and intercomparison codes are freely available to facilitate further comparisons. Copyright © 2022, The Authors. All rights reserved.

关键词： Bone

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Effect of Particle Size on Adhesion Strength of Bovine Hydroxyapatite Layer on Ti-12Cr Coated by using Electrophoretic Deposition (EPD) Method

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IOP Conference Series: materials science and engineering 2021年第1期1041卷

作者： Gunawarman I H Mulyadi Z Arif N F Nuswantoro J Affi M Niinomi Mechanical Engineering Department Engineering Faculty Universitas Andalas Padang Indonesia Biomedical Science Department Faculty of Medicine Universitas Andalas Padang Indonesia Institute for Materials Research Tohoku University Sendai Japan Department of Materials and Manufacturing Science Graduate School of Engineering Osaka University Osaka Japan Department of Material Science and Engineering Graduate School of Science and Technology Meijo University Nagoya Japan Institute of Materials and Systems for Sustainability Nagoya University Nagoya Japan Faculty of Chemistry Materials and Bioengineering Kansai University Osaka Japan

Hydroxyapatite (HA) extracted from bovine bones (called as natural HA) was used to coat a relatively new developed titanium alloy, Ti-12Cr, by using the electrophoretic deposition (EPD) method. This is to improve biocompatibility and bioactivity properties of the material to achieve optimal osseointegration in orthopaedic implant applications. There are three particle sizes of the natural HA used in this study (25 μm, 63 μm, and 125 μm) which aims to determine their effect on morphology, structure, and the strength of the resulting coating adhesion. The coating process was carried out at a voltage of 5 Volt for 5 minutes. The resulting layer morphologies and surface coverage were observed using an optical microscope. The increase in sample mass was measured using digital scales to determine the amount of the particles deposition. The coating thickness was measured using coating thickness gauges, and adhesion strength the coating layer was measured by using the cross-cut tape test method. The results of this study indicate that the HA particle size influences significantly on the quality of the coating produced after the EPD process. It is found that the coated Ti-12Cr with a small particle size has better surface properties as compared to the coarse one. Therefore, small size natural HA particles seemmore suitablefor implant applications.

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Bridged Pt−OH−Mn Mediator in N-coordinated Mn Single Atoms and Pt Nanoparticles for Electrochemical Biomolecule Oxidation and Discrimination

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Angewandte Chemie 2024年第31期136卷

作者： Xiaoqian Wei Yanjuan Lin Zhenwei Wu Yiwei Qiu Yinjun Tang Miharu Eguchi Toru Asahi Yusuke Yamauchi Chengzhou Zhu State Key Laboratory of Green Pesticide International Joint Research Center for Intelligent Biosensing Technology and Health College of Chemistry Central China Normal University Wuhan 430079 P. R. China Faculty of Science and Engineering Waseda University 3-4-1 Okubo Shinjuku Tokyo 169-8555 Japan Department of Materials Process Engineering Graduate School of Engineering Nagoya University Nagoya 464-8603 Japan Key Laboratory of Bio-based Material Science and Technology of the Ministry of Education Northeast Forestry University Harbin 150040 P. R. China Australian Institute for Bioengineering and Nanotechnology (AIBN) The University of Queensland Brisbane QLD 4072 Australia Department of Plant & Environmental New Resources College of Life Sciences Kyung Hee University 1732 Deogyeong-daero Giheung-gu Yongin-si Gyeonggi-do 17104 South Korea

The rational design of efficient catalysts for uric acid (UA) electrooxidation, as well as the establishment of structure-activity relationships, remains a critical bottleneck in the field of electrochemical sensing. To address these challenges, herein, a hybrid catalyst that integrates carbon-supported Pt nanoparticles and nitrogen-coordinated Mn single atoms (Pt NPs /MnNC) is developed. The metal-metal interaction during annealing affords the construction of metallic-bonded Pt−Mn pairs between Pt NPs and Mn single atoms, facilitating the electron transfer from Pt NPs to the support and thereby optimizing the electronic structure of catalysts. More importantly, experiments and theoretical calculations provide visual proof for the ‘incipient hydrous oxide adatom mediator’ mechanism for UA oxidation. The Pt−Mn pairs first adsorb OH* to construct the bridged Pt−OH−Mn mediators to serve as a highly active intermediate for N−H bond dissociation and proton transfer. Benefiting from the unique electronic and geometric structure of the catalytic center and reactive intermediates, Pt NPs /MnNC exhibits superior electrooxidation performance. The electrochemical sensor based on Pt NPs /MnNC enables sensitive detection and discrimination of UA and dopamine in serum samples. This work offers new insights into the construction of novel electrocatalysts for sensitive sensing platforms.

关键词： electrochemical sensors electrocatalysis uric acid single-atom catalysts nanoparticles

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The complete mitochondrial genome of Meller’s mongoose (Rhynchogale melleri)

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Mitochondrial DNA Part B 2024年第4期9卷

作者： Medhini S. Sosale Melody Roelke-Parker Gradson A. Machange Cody W. Edwards Henrique V. Figueiró Klaus-Peter Koepfli a Department of Bioengineering Volgenau School of Engineering George Mason University Fairfax Virginia USAb Smithsonian-Mason School of Conservation George Mason University Front Royal Virginia USA c Laboratory Animal Science Program National Cancer Institute National Institutes of Health Bethesda Maryland USA d Ministry of Livestock Development and Fisheries Dar es Salaam Tanzania b Smithsonian-Mason School of Conservation George Mason University Front Royal Virginia USAe Department of Biology George Mason University Fairfax Virginia USA b Smithsonian-Mason School of Conservation George Mason University Front Royal Virginia USA b Smithsonian-Mason School of Conservation George Mason University Front Royal Virginia USAf Center for Species Survival Smithsonian’s National Zoo and Conservation Biology Institute Front Royal Virginia USA

Meller’s mongoose (Rhynchogale melleri) is a member of the family Herpestidae (Mammalia: Carnivora) and the sole species in the genusRhynchogale. It is primarily found in savannas and open woodlands of eastern sub-Saharan Africa. Here, we report the first complete mitochondrial genome for a female Meller’s mongoose collected in Tanzania, generated using a genome-skimming approach. The mitogenome had a final length of 16,644 bp and a total of 37 annotated genes. Phylogenetic analysis validated the placement of this species in the herpestid subfamily Herpestinae. Ultimately, the outcomes of this research offer a genetic foundation for future studies of Meller’s mongoose.

关键词： Rhynchogale melleri Meller's mongoose mitochondrial genome phylogenetic tree Carnivora

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A simple prediction model for the development trend of 2019-nCov epidemics based on medical observations

arXiv

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arXiv 2020年

作者： Liang, Ye Xu, Dan Fu, Shang Gao, Kewa Huan, Jingjing Xu, Linyong Li, Jia-Da Center of Stomatology Xiangya Hospital Central South University Changsha China School of Life Sciences Central South University Changsha Hunan Province China Bioengineering Laboratory of University of California Davis Medical Center SacramentoCA United States Co. Ltd Guangzhou China Third Hospital of Central South University Hunan Changsha China Department of material science and engineering Central South University

In order to predict the development trend of the 2019 coronavirus (2019-nCov), we established an prediction model to predict the number of diagnoses case in China except Hubei Province. From January 25 to January 29, 2020, we optimized 6 prediction models, 5 of them based on the number of medical observations to predicts the peak time of confirmed diagnosis will appear on the period of morning of January 29 from 24:00 to February 2 before 5 o'clock 24:00. Then we tracked the data from 24 o'clock on January 29 to 24 o'clock on January 31, and found that the predicted value of the data on the 3rd has a small deviation from the actual value, and the actual value has always remained within the range predicted by the comprehensive prediction model 6. Therefore we discloses this finding and will continue to track whether this pattern can be maintained for longer. We believe that the changes medical observation case number may help to judge the trend of the epidemic situation in advance. Copyright © 2020, The Authors. All rights reserved.

关键词： Clocks

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