Archive for the ‘Hot Articles’ Category

Neural network provides accurate simulations without the cost

An efficient new computer brain can provide quick answers to computational chemistry problems

A computer that has been taught about organic chemistry can describe the forces in molecules as accurately as density functional theory (DFT), but hundreds of thousands of times faster. This combination of speed and accuracy could allow researchers to tackle problems that were previously impossible.

Chemists hoping to use computer simulations face a dilemma. Researchers commonly need to know the energy of a molecule, and the forces that control how it twists and bends. Accurate methods like DFT, which use quantum mechanics, take the most computer power and time. Approximations such as semi-empirical methods give faster but less reliable results. Although there is a spectrum of options, most techniques ask researchers to trade off speed and accuracy.

Read the full story by Alexander Whiteside on Chemistry World.

 

 

Source: © Royal Society of Chemistry
The neural network can predict molecular energies hundreds of thousands of times faster than DFT

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Putting the ‘ant’ in antibiotics

Bacteria living on African ants make polyketides that are active against some drug resistant bacteria, new research shows.

An impending crisis due to the rise of antibiotic resistant bacteria means there is high demand for new drugs to treat infections. Natural products shape the backbone of the antibiotics we use today, over half of which derive from compounds made byStreptomyces and other soil microbes. But researchers are now looking in more unusual locations for the next generation of antibiotics.

Source: © Royal Society of Chemistry
Formicamycins are more potent than the previously reported and structurally related fasamycins

 

Matt Hutchings from the University of East Anglia and colleagues have discovered a new family of antibacterial polyketides, called formicamycins, in bacteria living onTetraponera penzigi, a species of fungus-growing plant-ant. Not only have the team found a new family of molecules but the bacteria that made them, Streptomyces formicae, is new to the scientific community too. ‘Plant roots have lots of Streptomycesbacteria in them, and lots of insects like ants, particularly fungus-growing ants, also pick up these bacteria,’ Hutchings explains.

Read the full story by Adrian Robinson in Chemistry World.


This article is Open Access.

Z Qin et al., Chem. Sci., 2017, DOI: 10.1039/c6sc04265a

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First observation of unusual hemi bond

Experimental evidence for two-centre three-electron bond described as ‘a triumph of spectroscopy’

Researchers in Japan have observed the stable hemi-bonded structure of (H2S)n+ (n = 3–6). Using infra-red (IR) spectroscopy, the team has experimental evidence for this unusual, previously only theoretically predicted, structure.

The two-centre three-electron (2c–3e) bond, also known as a hemi bond, was first proposed by Linus Pauling in the 1930s. It is formed by the lone pair orbitals of a neutral molecule and its radical cation overlapping, causing the bonding sigma orbital to be doubly occupied and the antibonding sigma* orbital to be singly occupied.

Read the full story by Suzanne Howson on Chemistry World.


Source: © Royal Society of Chemistry
Two possible structural motifs of (H2S)2+

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Stabilization of the world’s smallest lasso

Molecular snare threads through itself under redox conditions

Source: © Royal Society of Chemistry

The world’s smallest lasso has been created by scientists in Saudi Arabia and the US. The molecular device threads through itself, forming a reversible noose, in response to chemical and electronic stimuli.

The research team, led by 2016 Nobel prize-winner Fraser Stoddart of Northwestern University, were inspired by naturally occurring lasso peptides – molecules produced by a variety of bacteria, which consist of a linear peptide tail laced through a macrolactam ring.

Read the full story by Jamie Durrani on Chemistry World.

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AFM no longer falls flat

Functionalised AFM tip helps researchers see crude oil in a new dimension

Following on from their previous work on identifying the structures of asphaltenes, researchers from Switzerland, the US and Spain have proven that they can identify tetrahedrally co-ordinated carbon backbones in model asphaltene molecules, and distinguish them from their planar aromatic counterparts.

Read the full story by Philippa Matthews in Chemistry World.

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Multi-talented polymer more versatile than sum of its parts

Researchers in China have designed multi-talented materials with mix-and-match functionalities, such as shape memory, self-healing or colour changes, which can be triggered by stimuli such as heat, light or voltage.

Source: © Royal Society of Chemistry - The polymer can heal a scratch (top left) or hole (bottom left) within 10 seconds when exposed to light

Stimuli-responsive polymers adapt to environmental changes, making them useful for applications such as drug delivery systems that exploit differences in pH to direct medicines to the required organs or thermochromic coatings for windows reversibly tint the glass in response to temperature.
However, integrating responsivity to numerous stimuli in smart polymers ‘in particular when considering a simple and feasible synthetic route’, has been challenging, notes Patrick Théato, from the University of Hamburg, Germany, who wasn’t involved in this work.

Read the full article in Chemistry World >>>


Multi-stimuli responsive and multi-functional oligoaniline-modified vitrimers
Qiaomei Chen, Xiaowen Yu, Zhiqiang Pei, Yang Yang, Yen Wei and Yan Ji
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC02855A, Edge Article

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Multiphase NMR of whole animal leaves shrimp unscathed

An NMR technique that allows solid, gel and solution-state chemistry to be studied simultaneously has been applied to a living organism for the first time. By demonstrating the technique on live shrimp, the US-led team hope the method will eventually unpick chemical processes in larger biological systems.

© Science Source/Science Photo Library

Whilst solution-state NMR spectroscopy and magnetic resonance imaging (MRI) routinely explore living systems, they only reveal information on fully solubilised molecules. If you want to study insoluble biological material such as membranes, muscle or bone, solution-phase NMR won’t work. Yet to combat diseases such as Alzheimer’s and Parkinson’s, caused by soluble proteins crystallising into solid fibres, it’s essential more information is gained about the chemistry occurring across these interfaces. Read the full article in Chemistry World»


Read the original journal article in Chemical Science – it’s open access:
Comprehensive multiphase NMR applied to a living organism
Yalda Liaghati Mobarhan, Blythe Fortier-McGill, Ronald Soong, Werner E. Maas, Michael Fey, Martine Monette, Henry J. Stronks, Sebastian Schmidt, Hermann Heumann, Warren Norwood and André J. Simpson
Chem. Sci., 2016, Advance Article, DOI: 10.1039/C6SC00329J, Edge Article

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Whipping oils into a frenzy

Inspired by foams in everyday products such as food, researchers in the UK have developed a way to form extremely stable temperature-sensitive air-in-oil foams.

Air-in-oil foams are widely used in industry, and feature regularly in everyday life. A typical example is aerated chocolate, formed from molten cocoa butter. Not only does the light texture provide a pleasant sensation in the mouth, but introducing air into products allows companies to manufacture foods with a lower fat content for less money. Oil foaming is also responsible for the phenomenon that cuts off the pump when refuelling vehicles. Despite this familiarity with air-in-oil foams, information on the science behind them is still lacking. Read the full article in Chemistry World»


Read the original journal article in Chemical Science:
Whipped oil stabilised by surfactant crystals
Bernard P. Binks, Emma J. Garvey and Josélio Vieira 
Chem. Sci., 2016, 7, 2621-2632
DOI: 10.1039/C6SC00046K, Edge Article

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Hot Chemical Science articles for March

Here are some of the latest referee-recommended articles published in Chemical Science – all are open access and free to download:

Improvement of enzyme-linked immunosorbent assay for the multicolor detection of biomarkers
Chao Li, Yucai Yang, Dan Wu, Tianqi Li, Yongmei Yin and Genxi Li
DOI: 10.1039/C5SC04256A, Edge Article

C5SC04256A GA


Small molecule regulated dynamic structural changes of human G-quadruplexes
Manish Debnath, Shirsendu Ghosh, Deepanjan Panda, Irene Bessi, Harald Schwalbe, Kankan Bhattacharyya and Jyotirmayee Dash
DOI: 10.1039/C6SC00057F, Edge Article

C6SC00057F GA


Overall water splitting by Pt/g-C3N4 photocatalysts without using sacrificial agents
Guigang Zhang, Zhi-An Lan, Lihua Lin, Sen Lin and Xinchen Wang
DOI: 10.1039/C5SC04572J, Edge Article

C5SC04572J GA


Highly selective catalytic trans-hydroboration of alkynes mediated by borenium cations and B(C6F5)3
John S. McGough, Samuel M. Butler, Ian A. Cade and Michael J. Ingleson
DOI: 10.1039/C5SC04798F, Edge Article

C5SC04798F GA


Fatty acids’ double role in the prebiotic formation of a hydrophobic dipeptide
Sara Murillo-Sánchez, Damien Beaufils, Juan Manuel González Mañas, Robert Pascal and Kepa Ruiz-Mirazo
DOI: 10.1039/C5SC04796J, Edge Article

C5SC04796J GA


Carbogenic nanodots derived from organo-templated zeolites with modulated full-color luminescence
Ying Mu, Ning Wang, Zaicheng Sun, Jing Wang, Jiyang Li and Jihong Yu
DOI: 10.1039/C6SC00085A, Edge Article

 C6SC00085A GA

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Drugs at your fingertips

An international team of scientists has developed a new glove-based sensor for detecting cocaine quickly and easily. The device could benefit security staff in ports and airports who need on-the-spot results.

Building the fingertip sensor into a wearable nitrile glove makes it easy to use

You can read the full article in Chemistry World»


Read the original journal article in Chemical Science – it’s open access:
Electrochemical fingerprint of street samples for fast on-site screening of cocaine in seized drug powders
Mats de Jong, Nick Sleegers, Jayoung Kim, Filip Van Durme, Nele Samyn, Joseph Wang and Karolien De Wael 
DOI: 10.1039/C5SC04309C, Edge Article

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