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You have full text access to this Open Access contentChemistryOpenDecember 2015Volume 4, Issue 6Pages 661&795
Select AllYou have full text access to this Open Access contentVivek Poonthiyil, Prashanth T. Nagesh, Matloob Husain, Dr. Vladimir B. Golovko and Prof. Antony J. FairbanksArticle first published online: 28 SEP 2015 | DOI: 10.1002/open. The cover picture shows the isolation of complex bi-antennary oligosaccharides from hens& eggs and their conjugation to gold nanoparticles. Gold nanoparticles carrying these sugars can then bind to specific receptors (hemagglutinin) on the surface of the influenza virus, causing particle aggregation, which changes their spectroscopic properties. Upon aggregation, they undergo a red-shift in their surface plasmon resonance, as illustrated by the bound particles shining in the cover image. These changes in spectroscopic properties are the basis of a detection system capable of detecting viral hemagglutinin at nanomolar concentrations, as well as the virus itself. More information can be found in the Full Paper by Vladimir B. Golovko, Antony J. Fairbanks et al. (DOI: ).
You have full text access to this Open Access contentVivek Poonthiyil, Prashanth T. Nagesh, Matloob Husain, Dr. Vladimir B. Golovko and Prof. Antony J. FairbanksArticle first published online: 30 SEP 2015 | DOI: 10.1002/open. &We can produce a selective detection system for particular strains of the flu virus simply by using carbohydrates isolated from the yolks of hens& eggs.& Learn more about the story behind the research featured on the front cover in this issue's Cover Profile. Read the corresponding article on
You have full text access to this Open Access contentArticle first published online: 12 DEC 2015 | DOI: 10.1002/open.You have full text access to this Open Access contentArticle first published online: 12 DEC 2015 | DOI: 10.1002/open.You have full text access to this Open Access contentArticle first published online: 12 DEC 2015 | DOI: 10.1002/open.
You have full text access to this OnlineOpen articleProf. Antony J. FairbanksArticle first published online: 30 SEP 2015 | DOI: 10.1002/open. Creative with carbohydrates! This Virtual Issue on Carbohydrates in the 21st Century: Synthesis and Applications highlights current research in the carbohydrate field in which synthesis underpins the development of novel applications of sugar-based materials in medicine, diagnostics, and as antiinfectives.
You have full text access to this OnlineOpen articleAndrea Kuchenbuch and Prof. Dr. Ralf GiernothArticle first published online: 26 AUG 2015 | DOI: 10.1002/open. More than just solvents! Ionic liquids in organic chemistry are much more versatile than just providing the reaction medium. Already quite early in the history of these liquid salts, the term task-specific ionic liquids was coined. Current booming fields of development include biomass processing, the use of (chiral) ionic liquids from natural sources, biotransformations, and organic synthesis beyond the solvent.
You have full text access to this OnlineOpen articleDr. Nikolai V. OrlovArticle first published online: 9 SEP 2015 | DOI: 10.1002/open. Now it is possible! Sulfur and selenium compounds have been considered for a long time as catalyst poisons. However, this status has been disproved in recent decades. Numerous metal-based catalytic systems have been developed to create C&Z (Z=S, Se) bonds via atom-efficient addition of Z&H and Z&Z bonds to alkynes with high selectivity and yields.
You have full text access to this OnlineOpen articleNorihito Iida, Kenta Tanaka, Etsuko Tokunaga, Satoru Mori, Norimichi Saito and Prof. Norio ShibataArticle first published online: 24 JUL 2015 | DOI: 10.1002/open. Bigger and better: SF5 is a &super& CF3 group, and its inclusion in pharmaceuticals, agrochemicals and optoelectronic materials, e.g. phthalocyanines (Pcs), should impart novel properties. Here, the synthesis of SF5-Pcs 3 from key intermediates, SF5-phthalonitriles, is reported. The route was regio-controlled by a stepwise cyanation via ortho-lithiation/iodination from pentafluorosulfanyl arenes. The regiospecificity of these SF5-Pcs 3 observed by UV/Vis spectra and fluorescence quantum yields depend on the peripheral positon of the SF5 group.
You have full text access to this OnlineOpen articleDr. Surjyakanta Rana, Dr. Suresh Maddila, Dr. Kotaiah Yalagala, Suryanarayana Maddila and Prof. Sreekantha B. JonnalagaddaArticle first published online: 29 JUL 2015 | DOI: 10.1002/open. Catalysis on the GO! The surface of graphene oxide (GO) was modified using [3-(2-aminoethylamino)propyl]trimethoxysilane (diamine), and the resulting catalyst was used to synthesize pyrazolo-pyranopyrimidine derivatives in a one-pot, multicomponent reaction. These products have potential as scaffolds in designing new pharmaceuticals. The yield was up to 93&%, and catalytic activity remained almost unaltered for up to three cycles.
You have full text access to this OnlineOpen articleVivek Poonthiyil, Prashanth T. Nagesh, Matloob Husain, Dr. Vladimir B. Golovko and Prof. Antony J. FairbanksArticle first published online: 14 JUL 2015 | DOI: 10.1002/open. A golden egg yolk sensor: Full-length sialic acid terminated complex bi-antennary N-glycans, isolated from egg yolks, were used to develop glycogold nanoparticles for the colorimetric and dynamic light scattering detection of influenza virus particles and hemagglutinin. Particle sensing was selective for a virus strain that binds &(26)-linked sialic acid terminated glycans.
You have full text access to this OnlineOpen articleOskar Popik, Dr. Monika Pasternak-Suder, Dr. Sebastian Baś and Prof. Jacek MlynarskiArticle first published online: 26 JUN 2015 | DOI: 10.1002/open. Carbo loading: Herein we report a short and efficient protocol for the synthesis of naturally occurring higher-carbon sedoheptulose (d-altro-hept-2-ulose) and d-glycero-l-galacto-oct-2-ulose from readily available sugar aldehydes and dihydroxyacetone (DHA). The key step includes a diastereoselective organocatalytic syn-selective aldol reaction of DHA with d-erythrose and d-xylose, respectively.
You have full text access to this OnlineOpen articleBarbara Pokorny and Prof. Dr. Paul KosmaArticle first published online: 29 JUL 2015 | DOI: 10.1002/open. Protecting groups make the difference! 3-O-Benzyl-&-GlcN glycosyl acceptor derivatives are poor substrates for the novel 3-iodo-Kdo fluoride donor leading to various side reactions and byproducts (iodonium ion migration, oxazoline and glycal formation). A suitably protected &-GlcN acceptor, however, gives excellent yields in coupling and subsequent dehalogenation, phosphorylation, and deprotection steps.
You have full text access to this OnlineOpen articleDr. Lorenzo Guazzelli, Dr. Rebecca Ulc and Prof. Stefan OscarsonArticle first published online: 18 AUG 2015 | DOI: 10.1002/open. Capsular Crypto Carbs: Cryptococcus neoformans is a fungal pathogen which causes severe infections in immunocompromised individuals. A glucuronic-acid-containing trisaccharide thioglycoside building block was prepared and used in the synthesis of a monoacetyl hexasaccharide and monoacetyl serotype B heptasaccharide structural motifs typical in capsular structures of C. neoformans. This is useful in later development of vaccines against the pathogen.
You have full text access to this OnlineOpen articleDr. Ben W. Greatrex, Dr. Alison M. Daines, Dr. Sarah Hook, Dr. Dirk H. Lenz, Dr. Warren McBurney, Prof. Thomas Rades and Dr. Phillip M. RendleArticle first published online: 30 SEP 2015 | DOI: 10.1002/open. Super saponins! Saponins are known to be good adjuvants for vaccines that consist of subunit antigens. A series of oleanolane saponins were prepared from oleanolic acid, and their formulation and immunostimulatory properties were investigated. C-28 ester derivatives formed an array of nanostructures including helical micelles when neat and in solution, and some of the saponins demonstrated moderate in vivo activity.
You have full text access to this OnlineOpen articleRoman Sommer, Dirk Hauck, Dr. Annabelle Varrot, Dr. Stefanie Wagner, Dr. Aymeric Audfray, Andreas Prestel, Prof. Heiko M. M&ller, Dr. Anne Imberty and Dr. Alexander TitzArticle first published online: 13 OCT 2015 | DOI: 10.1002/open. Looking at LecB: The lectin LecB plays a key role in biofilm formation and thus chronic infections with Pseudomonas aeruginosa. Here, we report an extensive structure&activity relationship (SAR) study on glycomimetics targeting LecB. Cinnamide-based mannosides were optimized, and the crystal structure in complex with LecB was solved. Structure&kinetics relationship analysis revealed a strong increase in ligandreceptor half-lives of glycomimetics over the natural ligand methyl mannoside.
You have full text access to this OnlineOpen articleDebashis Dhara and Prof. Dr. Anup Kumar MisraArticle first published online: 6 JUL 2015 | DOI: 10.1002/open. Efficacy simplified: Oligosaccharides corresponding to the cell wall O-antigen of the pathogenic Salmonella enterica strain O53 were synthesized by stepwise stereoselective glycosylations as well as one-pot reactions. The results of this work greatly facilitate access to glycoconjugates that can serve as excellent substitutes for the use of full-length polysaccharides as antigens in developing vaccines against enteric diseases.
Very Important PaperYou have full text access to this OnlineOpen articleJuan Pablo Mart&nez, Prof. Miquel Sol& and Dr. Albert PoaterArticle first published online: 6 JUL 2015 | DOI: 10.1002/open. Density functional theory (DFT) calculations were used to investigate how organoboron species arylate C60 in rhodium-based catalysis assisted by water as a source of protons. The computational results support previously determined experimental data that show that the addition of the phenyl group and the hydrogen atom in C60 occurs at the [6,6] bond.
You have full text access to this OnlineOpen articleDr. Ali Abd-Elaal, Dr. Francesco Parrino, Dr. Rosaria Ciriminna, Prof. Vittorio Loddo, Prof. Leonardo Palmisano and Prof. Mario PagliaroArticle first published online: 14 JUL 2015 | DOI: 10.1002/open. A new approach for the selective oxidation of soluble aromatic alcohols in water under mild conditions via a novel composite photocatalyst has been developed. The catalyst is synthesized by grafting an organic diol and silver nanoparticles onto the surface of titanium dioxide. The method is general and opens the route to optimization of the selective conversion for several other photocatalytic redox reactions mediated by similar advanced hybrid composites.
You have full text access to this OnlineOpen articleDr. Ahipa T. N.Article first published online: 14 JUL 2015 | DOI: 10.1002/open. Luminescent liquid crystals have received significant research interest due to their wide range of applications. Here, new pyridine derivatives were designed as liquid crystalline materials. They were successfully synthesized via appropriate synthetic routes, their structures confirmed by various spectral techniques, and finally characterized for their mesogenic, optical and optoelectronic properties.
You have full text access to this OnlineOpen articleDr. Valentina OliveriArticle first published online: 14 JUL 2015 | DOI: 10.1002/open. Metal dyshomeostasis is involved in several pathologies, making metal ions promising therapeutic targets. Conjugating 8-hydroxyquinolines with sugars gave rise to novel derivatives with improved solubility, selectivity, and multifunctionality. Biological evaluation of these compounds suggests they have potential as therapeutic agents in diseases related to metal dyshomeostasis.
Select AllFirst Open Chemistry Beta Release - 推酷
First Open Chemistry Beta Release
We are pleased to announce the first beta release of the
suite of cross platform, open-source, BSD-licensed tools and libraries - Avogadro 2, MoleQueue and MongoChem. They are being released in beta, before all planned features are complete, to get feedback from the community following the open-source mantra of
. We will be making regular releases over the coming months, as well as
introduced the project,
describe it more recently, and the
These three desktop applications can each be used independently, but also have the capability of working together. Avogadro 2 is a rewrite of
that addresses many of the limitations we saw. This includes things such as the rendering code, scalability, scriptability, and increased flexibility, enabling us to effectively address the current and upcoming challenges in computational chemistry and related fields. MoleQueue provides desktop services for executing standalone programs both locally and on remote batch schedulers, such as
. MongoChem provides chemically-aware search, storage, and informatics visualization using
Avogadro 2
Avogadro 2 is a rewrite of A please see the
. Avogadro has been very successful over the years, and we would like to thank all of our contributors and supporters, including the core development team: Geoff Hutchison, Donald Curtis, David Lonie, Tim Vandermeersch, Benoit Jacob, Carsten Niehaus, and Marcus Hanwell. We also recently obtained permission from almost all authors to relicense the existing code under the 3-clause BSD license, which will make migration of code to the new architecture much easier.
Some notable new features of Avogadro 2 include:
Scalable data structures capable of addressing the needs of large molecular systems.
A flexible file I/O API supporting seamless addition of formats at runtime.
, creating an input for a range of quantum codes.
A specialized scene graph for supporting scalable molecular rendering.
OpenGL 2.1/GLSL based rendering, employing point sprites, VBOs, etc.
Unit tests for core classes, with ongoing work to improve coverage.
Use of MoleQueue to run computational codes such as
Avogadro is not yet feature complete, but we invite you to try it out along with the suite of applications as we continue to improve it. The new
whereas before we provided a single library with all API, there is now a layered API in multiple libraries. The Core and IO libraries have minimal dependencies, with the rendering library adding a dependence on OpenGL, and the Qt libraries adding Qt 4 dependencies. This allows us to reuse the code in many more places than was possible before, with rendering possible on a server without Qt/X, and the Core/IO libraries being suitable for command line use or integration into non-graphical applications.
MoleQueue is a new application developed to satisfy the need to execute computational chemistry codes locally and remotely. Rather than adding this functionality directory to Avogadro 2, it has been developed as a standalone system-tray resident application that runs a graphical application and a local server (using local sockets for communication). It supports the configuration of multiple queues (local and remote), each containing one-or-more programs to be executed. Applications communicate with MoleQueue using
over a local socket, and receive updates as the job state changes. A
in more detail.
In addition to the system-tray resident application, MoleQueue provides a Qt 4-based client library that can easily be integrated into Qt applications, providing a familiar signal-slot based API for job submission, monitoring, and retrieval. The project has remained general in its approach, containing no chemistry specific API, and has already been used by several other projects at Kitware in different application domains. Communicating with the MoleQueue server from other languages is quite simple, with the client code having minimal requirements for connecting to a named local socket and constructing JSON strings conforming to the JSON-RPC 2.0 specification.
MongoChem is another new application developed as part of the Open Chemistry suite of tools, leveraging MongoDB, VTK, and AvogadroLibs to provide chemical informatics on the desktop. It seeks to address the need for researchers and groups to be able to effectively store, index, search and retrieve relevant chemical data. It supports the use of a central database server where all data can be housed, and enables the significant feature set of MongoDB to be leveraged, such as sharding, replication and efficient storage of large data files. We have been able to reuse several powerful cheminformatics libraries such as Open Babel and Chemkit to generate identifiers, molecular fingerprints and other artifacts as well as developing out features in the Avogadro libraries to support approaches to large data sets involving many files.
We have taken advantage of the charts developed in VTK and 2D chemical structure depiction in Open Babel to deliver immersive charts that are capable of displaying multiple dimensions of the data. Linked selection allows for selection in one view, such as views of that selection in a scatter plot matrix, and the table view. The detail dialog for a given molecule shows 2D structure depiction, an interactive 3D visualization when geometry is available and support for tagging and/or annotation. We have also developed an early preview of a web interface to the same data using ParaViewWeb, enabling you to share data more widely if desired. This also features a 3D interactive view using the ParaViewWeb image streaming technology which works in almost all modern browsers.
Putting Them Together
Each of the applications in the Open Chemistry suite listens for connections on a named local socket, and provides a simple JSON-RPC 2.0 based API. Avogadro 2 is capable of generating input files for several computational chemistry codes, including GAMESS and NWChem, and can use MoleQueue to execute these programs and keep track of the job states. Avogadro 2 can also query MongoChem for similar molecules to the one currently displayed, and see a listing sorted by similarity. MongoChem is capable of searching large collections of molecules, and can use the RPC API to open any selected molecule in the active Avogadro 2 session.
Acknowledgements
The development of the Open Chemistry workbench has been funded by a
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You have full text access to this Open Access contentChemistryOpenOctober 2015Volume 4, Issue 5Pages 541&660
Select AllYou have full text access to this Open Access contentChris Lorenc, Dr. Josep Saur&, Arvin Moser, Dr. Alexei V. Buevich, Dr. Antony J. Williams, Dr. R. Thomas Williamson, Dr. Gary E. Martin and Prof. Dr. Mark W. PeczuhArticle first published online: 28 SEP 2015 | DOI: 10.1002/open. The cover picture compares the rearrangement of a small molecule to the process of turning a stuffed animal inside out. The recycled, inside-out stuffed animals are both artistic and philosophically provocative. They capture the essence of the rearrangement reaction because the compounds themselves turn inside out throughout the reaction, extending the diversity of products that can arise from simple starting materials. The epoxidation of some highly functionalized spiroketal compounds promoted rearrangements of their structures that turned them inside out. Some of the features of the products led the team to use X-ray crystallography and computer-assisted structure elucidation, computation, and a new version of the 1,1-ADEQUATE NMR experiment to determine their structures. More information can be found in the Communication by Mark W. Peczuh et al. (DOI: ).
You have full text access to this Open Access contentChris Lorenc, Dr. Josep Saur&, Arvin Moser, Dr. Alexei V. Buevich, Dr. Antony J. Williams, Dr. R. Thomas Williamson, Dr. Gary E. Martin and Prof. Dr. Mark W. PeczuhArticle first published online: 28 SEP 2015 | DOI: 10.1002/open. &There were several moving parts in this project: synthetic method development, computer-assisted structure elucidation, and new spectroscopic techniques supported by computational chemistry. Each team member brought something unique to the work.& Learn more about the story behind the research featured on the front cover in this issue's Cover Profile. Read the corresponding article on
You have full text access to this Open Access contentArticle first published online: 8 OCT 2015 | DOI: 10.1002/open.You have full text access to this Open Access contentNorihito Iida, Kenta Tanaka, Etsuko Tokunaga, Hiromi Takahashi and Prof. Norio ShibataArticle first published online: 1 SEP 2015 | DOI: 10.1002/open.This article corrects:Vol. 4,
You have full text access to this Open Access contentArticle first published online: 8 OCT 2015 | DOI: 10.1002/open.You have full text access to this Open Access contentArticle first published online: 8 OCT 2015 | DOI: 10.1002/open.
You have full text access to this OnlineOpen articleDr. Fr&d&ric CoutrotArticle first published online: 5 JUN 2015 | DOI: 10.1002/open. Magnificent molecular machines! Triazolium has recently emerged as a multipurpose molecular station for crown ethers in a wide range of interlocked molecular architectures. Its easy access and specific ability to interact with crown ethers allowed for the design, synthesis, study, and utilization of several pH-sensitive molecular machines which are described in this review.
You have full text access to this OnlineOpen articleChris Lorenc, Dr. Josep Saur&, Arvin Moser, Dr. Alexei V. Buevich, Dr. Antony J. Williams, Dr. R. Thomas Williamson, Dr. Gary E. Martin and Prof. Dr. Mark W. PeczuhArticle first published online: 17 JUN 2015 | DOI: 10.1002/open. Turn it inside out! Epoxidations of polycyclic, enol-ether-containing spiroketals triggered rearrangements that completely remodeled their structures, essentially turning them &inside out&. Due to the high level of substitution on the carbon skeletons of the substrates and products, characterization resorted to X-ray crystallography and advanced computation and NMR techniques to solve their structures.
You have full text access to this OnlineOpen articleSatoshi Okusu, Kazuki Hirano, Etsuko Tokunaga and Prof. Dr. Norio ShibataArticle first published online: 6 AUG 2015 | DOI: 10.1002/open. Fluoroform and superbase! The organic-superbase-catalyzed trifluoromethylation of ketones and arylsulfonyl fluorides by HCF3 is described. Reactions were performed with a newly developed superbase organocatalyst system consisting of P4-tBu and N(SiMe3)3 to convert a series of ketones and arylsulfonyl fluorides into the corresponding &-trifluoromethyl carbinols and aryl triflones in THF or DMF. Protonated P4-tBu (H[P4-tBu]+) is suggested to be crucial for the catalytic process.
You have full text access to this OnlineOpen articleDr. Luyun Jiang, Dr. Geoffrey W. Nelson, Dr. Heeyeon Kim, Dr. I. N. Sim, Dr. Seong Ok Han and Prof. John S. FoordArticle first published online: 29 JUL 2015 | DOI: 10.1002/open. The power of paper! Pure filter paper made from cellulose was successfully converted to a conductive carbon material by carbonising at different temperatures from 600 to 1700&&C. The material with the best specific capacitance with a high stability was obtained by carbonising at 1500&&C. This carbonised filter paper, without addition of additives, is a promising alternative carbon material for supercapacitor applications.
You have full text access to this OnlineOpen articleStacey N. Anderson, Jason M. Richards, Hector J. Esquer, Prof. Abby D. Benninghoff, Dr. Atta M. Arif and Prof. Lisa M. BerreauArticle first published online: 29 JUL 2015 | DOI: 10.1002/open. Inspired by nature! A family of new 3-hydroxyflavone derivatives was prepared and found to exhibit quantitative carbon monoxide (CO) release upon illumination with visible light under various conditions. These compounds exhibit many features that are desirable in next-generation visible-light-induced CO-releasing molecules for potential biological applications.
You have full text access to this OnlineOpen articleDr. Daria V. Navolotskaya, Her Shuang Toh, Dr. Christopher Batchelor&McAuley and Prof. Dr. Richard G. ComptonArticle first published online: 12 JUN 2015 | DOI: 10.1002/open. Influential phosphate! The antibacterial properties of silver are strongly controlled by the silver/silver(I) redox couple. With the abundance of phosphate species in biological systems, this work reports the influence of phosphate anions on silver nanoparticle oxidation. The influence of phosphate anions on silver nanoparticle oxidation was determined to be: PO43&&HPO42&&H2PO4&.
You have full text access to this OnlineOpen articleThomas R. Bartlett, Stanislav V. Sokolov and Richard G. ComptonArticle first published online: 27 APR 2015 | DOI: 10.1002/open. Size it to the limit! The &nano-impacts& technique is shown to be an excellent and qualitative in situ method for nanoparticle characterisation, covering the range 4&100 nm. Two complementary studies on silver and silver bromide nanoparticles were used to assess the large radius limit of the nano-impact method for NP sizing.
You have full text access to this OnlineOpen articlePatrick Gan, Prof. John S. Foord and Prof. Richard G. ComptonArticle first published online: 20 MAY 2015 | DOI: 10.1002/open. Dropcasting on doped diamond: Modification of boron-doped diamond with microcrystalline copper phthalocyanine by dropcast deposition was found to be sensitive to the surface termination. After modification of the hydrogen-terminated diamond, a significant electrocatalysis was observed for oxygen reduction, while this effect was not seen at the oxidised diamond.
You have full text access to this OnlineOpen articleElsye Agustina, Dr. Jeungchoon Goak, Suntae Lee, Prof. Youngho Seo, Prof. Jun-Young Park and Prof. Naesung LeeArticle first published online: 29 JUN 2015 | DOI: 10.1002/open. Purity assessment with phen: A simple colorimetric system can be used to determine the iron catalyst content in carbon nanotubes (CNTs). Iron dissolution from CNTs was investigated with various acids, either
shown here are: a) HCl/HNO3 (3:1), b) H2SO4/HNO3 (3:1), c) HClO4/HNO3 (3:1), and d) HClO4/fuming-HNO3 (3:1). The latter solution (d) completely dissolved the CNTs, rendering the sample suitable for analysis.
You have full text access to this OnlineOpen articleProf. Keith Refson and Dr. Stewart F. ParkerArticle first published online: 20 MAY 2015 | DOI: 10.1002/open. Good vibrations! Vibrational spectroscopy is a key tool in characterising fullerenes. For C70, we have obtained a new inelastic neutron scattering spectrum from a large sample recorded at the highest resolution available. We demonstrate that all previous assignments are incorrect in some respects and propose a new assignment based on periodic density functional theory that successfully reproduces the inelastic neutron scattering, infrared, and Raman spectra.
You have full text access to this OnlineOpen articleManoj Kumar, Lokesh Kumar Kumawat, Prof. Vinod Kumar Gupta and Dr. Anuj SharmaArticle first published online: 2 JUL 2015 | DOI: 10.1002/open. Easy on the eyes: A solvent-less, diversity enabling, high yielding, energy efficient one-step protocol has been devised to access 2-(alkylamino)-3-aryl-6,7-dihydrobenzofuran-4(5H)-one. Extensive photophysical studies to evaluate the absorption and fluorescence behavior of the synthesized derivatives revealed that two indole-containing furanones have potential as aluminum(III) chemosensors.
You have full text access to this OnlineOpen articleSimone Zanella, Dr. Michele Mingozzi, Alberto Dal Corso, Dr. Roberto Fanelli, Dr. Daniela Arosio, Prof. Dr. Marco Cosentino, Dr. Laura Schembri, Dr. Franca Marino, Dr. Marta De Zotti, Prof. Dr. Fernando Formaggio, Dr. Luca Pignataro, Prof. Dr. Laura Belvisi, Prof. Dr. Umberto Piarulli and Prof. Dr. Cesare GennariArticle first published online: 2 JUL 2015 | DOI: 10.1002/open. Two are better than one: A dual-action ligand, designed to target both integrin &V&3 and vascular endothelial growth factor receptors (VEGFRs) and possibly block their &crosstalk&, strongly inhibits the VEGF-stimulated morphogenesis in Human Umbilical Vein Endothelial Cells (HUVEC), preventing the formation of new blood vessels.
You have full text access to this OnlineOpen articleDr. Yuhua Duan, Prof. Charter D. Stinespring and Dr. Benjamin ChorpeningArticle first published online: 18 JUN 2015 | DOI: 10.1002/open. Buckling and band gaps: Introducing a band gap in graphene is useful for many applications. Creating defects and covalent binding with other atoms are effective ways to open the band gap. We investigate the structure and impact of low-level fluorine defects on the electrical properties of graphene and show that the band-gap opening depends not only on the fluorine doping level, but also on the configurations of fluorine binding.
You have full text access to this OnlineOpen articleDr. Desmond MacLeod Carey, Dr. Tatiana Gomez, Dr. Cesar Morales-Verdejo and Dr. Alvaro Mu&oz-CastroArticle first published online: 26 JUN 2015 | DOI: 10.1002/open. Magnetic personality: Deeper insight into the NMR spectroscopic properties of host&guest systems formed through cation&& interactions is provided by using information from experimentally determined NMR chemical shift values to guide DFT calculations. This approach can be useful for gathering further information regarding local and global variations in NMR shifts for host&guest pairs that involve both inorganic and organic hosts.
You have full text access to this OnlineOpen articleDr. Miguel Ponce-VargasArticle first published online: 14 JUL 2015 | DOI: 10.1002/open. The perfect host for anions! The nature of host&guest interactions in metallacycle-based complexes was determined by various methodologies. Additionally, by plotting the atomic multipole moment tensors, a clear representation of the higher-order electrostatic interactions within the studied systems, such as dipole&quadrupole and quadrupole&quadrupole forces, was obtained.
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