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High‐accuracy protein structures by combining machine‐learning with physics‐based refinement

Lim Heo、Michael Feig2019-11-06Proteins Structure Function and Bioinformatics

Protein structure prediction has long been available as an alternative to experimental structure determination, especially via homology modeling based on templates from related sequences. Recently, models based on distance restraints from coevolutionary analysis via machine learning to have significantly expanded the…

Protein Structure and DynamicsGlycosylation and Glycoproteins ResearchEnzyme Structure and Function

Smooth Flow in Diamond: Atomistic Ductility and Electronic Conductivity

Chang Liu、Xianqi Song、Quan Li 等 5 位作者2019-11-06Physical Review Letters

Diamond is the quintessential superhard material widely known for its stiff and brittle nature and large electronic band gap. In stark contrast to these established benchmarks, our first-principles studies unveil surprising intrinsic structural ductility and electronic conductivity in diamond under coexisting large sh…

High-pressure geophysics and materialsDiamond and Carbon-based Materials ResearchElectronic and Structural Properties of Oxides

Production and characterization of poly (lactic acid)-based biocomposites filled with basalt fiber and flax fiber hybrid

Najah Eselini、Seha Tirkeş、Alinda Öykü Akar 等 4 位作者2019-11-06Journal of Elastomers & Plastics

Poly (lactic acid) (PLA)-based biocomposites containing flax fiber (FF) and basalt fiber (BF) both separately and together were prepared by melt blending method at the total constant ratio of 30 wt%. Mechanical properties, thermo-mechanical characteristics, thermal stability, flow behaviors, water uptake, and morpholo…

Nanocomposite Films for Food PackagingNatural Fiber Reinforced Compositesbiodegradable polymer synthesis and properties

Supramolecular Surface Charge Regulation in Ionic Covalent Organic Nanosheets: Reversible Exfoliation and Controlled Bacterial Growth

Arindam Mal、Samiyappan Vijayakumar、Rakesh K. Mishra 等 7 位作者2019-11-06Angewandte Chemie International Edition

Poor control on the exfoliation of covalent organic frameworks (COFs) remains a disadvantage for their application as two-dimensional nanosheets. An equally important problem is the reversible control at the available surface charges on COFs. Herein, a strategy for the reversible exfoliation, re-stacking, and surface-…

Supramolecular Chemistry and ComplexesCovalent Organic Framework ApplicationsPolydiacetylene-based materials and applications

Electrospun Polymer Nanofibers as Seed Coatings for Crop Protection

Barbara V. Farias、Tahira Pirzada、Reny Mathew 等 6 位作者2019-11-06ACS Sustainable Chemistry & Engineering

Ineffective delivery of pesticides leads to multiple application cycles of active ingredients (AIs), resulting in increased cost while endangering the environment via soil, water, and air contamination. Herein, we present a facile approach for localized delivery of pesticides by coating seeds with electrospun cellulos…

Electrospun Nanofibers in Biomedical ApplicationsPolymer-Based Agricultural EnhancementsPlant Disease Management Techniques

Anti-Alzheimer potential, metabolomic profiling and molecular docking of green synthesized silver nanoparticles of Lampranthus coccineus and Malephora lutea aqueous extracts

Khayrya A. Youssif、Eman G. Haggag、Ali Elshamy 等 11 位作者2019-11-06PLoS ONE

The green synthesis of silver nanoparticles (SNPs) using plant extracts is an eco-friendly method. It is a single step and offers several advantages such as time reducing, cost-effective and environmental non-toxic. Silver nanoparticles are a type of Noble metal nanoparticles and it has tremendous applications in the…

Nanoparticles: synthesis and applicationsCholinesterase and Neurodegenerative DiseasesGraphene and Nanomaterials Applications

Perspectives on the Development of Oxide-Based Photocathodes for Solar Fuel Production

Margaret A. Lumley、Andjela Radmilovic、Youn Jeong Jang 等 5 位作者2019-11-06Journal of the American Chemical Society

Photoelectrochemical cells (PECs), which use semiconductor electrodes (photoelectrodes) to absorb solar energy and perform chemical reactions, constitute one of the most attractive strategies to produce chemical fuels using renewable energy sources. Oxide-based photoelectrodes specifically have been intensively invest…

Advanced Photocatalysis TechniquesCopper-based nanomaterials and applicationsElectronic and Structural Properties of Oxides

Arbitrary Diffraction Engineering With Multilayered Multielement Metagratings

Oshri Rabinovich、A. J. Epstein2019-11-06IEEE Transactions on Antennas and Propagation

We theoretically formulate and experimentally demonstrate an analytical formalism for designing printed circuit board (PCB) metagratings (MGs), exercising individual control over amplitude and phase of numerous diffracted modes, in both reflection and transmission. These sparse periodic arrangements of subwavelength p…

Antenna Design and AnalysisMetamaterials and Metasurfaces ApplicationsAdvanced Antenna and Metasurface Technologies

Fabrication of Flexible Microsupercapacitors with Binder-Free ZIF-8 Derived Carbon Films via Electrophoretic Deposition

Yang Li、Joel Henzie、Teahoon Park 等 12 位作者2019-11-06Bulletin of the Chemical Society of Japan

Abstract Miniaturized power supplies, such as microsupercapacitors, are highly demanded in micro-electro mechanical systems (MEMS) and micro portable microdevices due to their superior cyclability, high power density, and considerable energy. In this study, we utilize ZIF-8 derived carbon as a source of active materia…

Supercapacitor Materials and FabricationFuel Cells and Related MaterialsMesoporous Materials and Catalysis

Structure Selectivity of Alkaline Periodate Oxidation on Lignocellulose for Facile Isolation of Cellulose Nanocrystals

Peiwen Liu、Bo Pang、Sebastian Dechert 等 8 位作者2019-11-06Angewandte Chemie International Edition

Abstract Reported here for the first time is the alkaline periodate oxidation of lignocelluloses for the selective isolation of cellulose nanocrystals (CNCs). With the high concentrations as a potassium salt at pH 10, periodate ions predominantly exist as dimeric orthoperiodate ions (H2I2O104−). With reduced oxidizing…

Advanced Cellulose Research StudiesPolysaccharides and Plant Cell WallsLignin and Wood Chemistry

A Supported Nickel Catalyst Stabilized by a Surface Digging Effect for Efficient Methane Oxidation

Huang Zhou、Tianyang Liu、Xuyan Zhao 等 22 位作者2019-11-06Angewandte Chemie International Edition

A surface digging effect of supported Ni NPs on an amorphous N-doped carbon is described, during which the surface-loaded Ni NPs would etch and sink into the underneath carbon support to prevent sintering. This process is driven by the strong coordination interaction between the surface Ni atoms and N-rich defects. In…

Catalytic Processes in Materials ScienceCatalysts for Methane ReformingCatalysis and Oxidation Reactions

Benzene-Based Hyper-Cross-Linked Polymer with Enhanced Adsorption Capacity for CO2 Capture

Hamid Ramezanipour Penchah、Ahad Ghaemi、Hossein Ganadzadeh Gilani2019-11-06Energy & Fuels

Hyper-cross-linked polymers (HCPs), as one of the variety of microporous polymers with nanosized pores, have attracted a lot of interest in carbon dioxide adsorption and storage. A HCP adsorbent based on benzene and Friedel–Crafts reaction was synthesized for CO 2 adsorption. The response surface methodology is sugges…

Metal-Organic Frameworks: Synthesis and ApplicationsCarbon Dioxide Capture TechnologiesCovalent Organic Framework Applications

Cactus‐Inspired Conical Spines with Oriented Microbarbs for Efficient Fog Harvesting

Shengzhu Yi、Jian Wang、Zhipeng Chen 等 7 位作者2019-11-06Advanced Materials Technologies

Abstract In nature, cacti use conical spines with oriented microbarbs and hydrophilic trichomes as an effective fog harvesting system. However, the fabrication dilemma of complex cactus‐inspired conical spines with oriented microbarbs limits their applications. Here, a magnetorheological drawing lithography (MRDL) met…

Surface Modification and SuperhydrophobicityAdvanced Materials and MechanicsPickering emulsions and particle stabilization

Chemical modification of carbon fiber with diethylenetriaminepentaacetic acid/halloysite nanotube as a multifunctional interfacial reinforcement for silicone resin composites

Yawen Zheng、Xiaoyun Wang、Guangshun Wu2019-11-06Polymers for Advanced Technologies

In the present research, a multifunctional hierarchical reinforcement was prepared by chemical modification of carbon fibers (CFs) with halloysite nanotubes (HNTs) by the bridging diethylenetriaminepentaacetic acid (DTPA) for improving interfacial microstructures and properties of composites. Surface structures and gr…

Polymer Nanocomposites and PropertiesClay minerals and soil interactionsLayered Double Hydroxides Synthesis and Applications

Mechanical, thermo-mechanical and morphological characterization of ABS based composites loaded with perlite mineral

Aiah Mohamed Alghadi、Seha Tirkeş、Ümit Tayfun2019-11-06Materials Research Express

Abstract Acrylonitrile-butadiene-styrene (ABS) copolymer was filled with perlite mineral (PER) at four different loading level of 2.5%, 5%, 10% and 15%. ABS/PER composites were produced using lab-scale micro-compounder followed by injection molding process. Mechanical, thermo-mechanical, melt-flow and morphological pr…

Polymer Nanocomposites and PropertiesNatural Fiber Reinforced Compositesbiodegradable polymer synthesis and properties

Influence of benzoyl chloride treatment on the tribological characteristics of Cyperus pangorei fibers based non-asbestos brake friction composites

Ganesh Babu Loganathan2019-11-06Materials Research Express

Abstract Natural fibers are widely used in the various lightweight and medium load applications due to their vital advantages. Cyperus pangorei is abundantly found on the river banks. The current study deals with the usage of Cyperus pangorei fibers that were retted using a manual retting process in the brake pad form…

Natural Fiber Reinforced CompositesTree Root and Stability StudiesTransportation Safety and Impact Analysis

Understanding the Preferred Crystal Orientation of Sputtered Silver in Ar/N2 Atmosphere: A Microstructure Investigation

Yuhao Hu、Jiajun Zhu、Chao Zhang 等 7 位作者2019-11-06Advances in Materials Science and Engineering

Silver thin films were prepared by direct current (DC) magnetron sputtering technique in Ar/N2 atmosphere with various N2 volumetric ratios on Si substrates. Silver thin films prepared in pure Ar atmosphere show highly (111) preferred orientation. However, as the N2 content increases, Ag (111) preferred orientation ev…

Semiconductor materials and devicesElectrodeposition and Electroless CoatingsCopper Interconnects and Reliability

Sculpting vesicles with active particles: Less is more

Hanumantha Rao Vutukuri、Masoud Hoore、Clara Abaurrea-Velasco 等 9 位作者2019-11-06arXiv

Biological cells are able to generate intricate structures and respond to external stimuli, sculpting their membrane from within. Simplified biomimetic systems can aid in understanding the principles which govern these shape changes and elucidate the response of the cell membrane under strong deformations. Here, a com…

Materials ScienceSoft Condensed Matterphysics.bio-ph

High-Energy Optical Transitions and Optical Constants of CH3NH3PbI3 Measured by Spectroscopic Ellipsometry and Spectrophotometry

Christopher G. Bailey、Giacomo Piana、Pavlos G. Lagoudakis2019-11-06The Journal of Physical Chemistry C

Abstract Optoelectronics based on metal halide perovskites (MHPs) have shown substantial promise, following more than a decade of research. For prime routes of commercialization such as tandem solar cells, optical modeling which requires accurate optical data for the materials utilized is essential for engineering dev…

Perovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallography

Influence of Hydrophobic Coating on Freeze-Thaw Cycle Resistance of Cement Mortar

Zijian Song、Zhongyuan Lu、Zhenyu Lai2019-11-06Advances in Materials Science and Engineering

Due to the porous characteristics of cement-based materials, they are often corroded by salt solutions, which results in decreased durability, especially against damage under freeze-thaw cycles (FTCs). Improving surface properties is an effective way to improve the durability of these materials. In this study, a hydro…

Surface Modification and SuperhydrophobicityBuilding materials and conservationAerogels and thermal insulation