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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Awardees of the IUPAC 2017 distinguished women in chemistry or chemical engineering

To celebrate International Women′s Day on the 8th March 2017, IUPAC was pleased to announce the awardees of the IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering:

 

This award aims to acknowledge and promote the work of women chemists and chemical engineers throughout the world. All awardees have been selected based on excellence in basic or applied research, distinguished accomplishments in teaching or education, or demonstrated leadership or managerial excellence in the chemical sciences.

The award ceremony will take place during the IUPAC World Chemistry Congress in São Paulo, Brazil in July, coinciding with a special symposium on Women in Chemistry.


We are delighted to announce that Professor Jihong Yu, an Associate Editor for Chemical Science, has been awarded this prize. Congratulations!

Professor Jihong Yu

 

Professor Yu is a Fellow of the Royal Society of Chemistry, Secretary-General of the International Zeolite Association (IZA) and in 2015 was officially elected as Academician by the Chinese Academy of Sciences.

Professor Yu’s group’s research focuses on three main areas, including synthesis of new types of inorganic microporous materials, investigating new routes to the synthesis of inorganic microporous materials, and working toward the rational design and synthesis of inorganic microporous materials.

 

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Putting the ‘ant’ in antibiotics

Antibacterial polyketides uncovered in the most unusual of places

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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Outstanding Reviewers for Chemical Science in 2016

Following the success of Peer Review Week in September 2016 (dedicated to reviewer recognition) during which we published a list of our top reviewers, we are delighted to announce that we will continue to recognise the contribution that our reviewers make to the journal by announcing our Outstanding Reviewers each year.

We would like to highlight the Outstanding Reviewers for Chemical Science in 2016, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Professor Atsushi Fukuoka, Hokkaido University

Dr Gilles Gasser, Chimie ParisTech, PSL Research University

Professor Dirk Guldi, Friedrich Alexander Universität

Dr Christian Hackenberger, Leibniz-Institut für Molekulare Pharmakologie im Forschungsverbund Berlin e.V. (FMP)

Dr Takashi Hisatomi, The University of Tokyo

Dr Paul Knochel, Ludwig-Maximilians-Universität

Professor Jun Kubota, Fukuoka University

Professor Stefan Matile, Universite de Geneve

Professor Frank Wuerthner, Universitaet Wuerzburg

Professor Juyoung Yoon, Ewha Womans University

We would also like to thank the Chemical Science board and the General Chemistry community for their continued support of the journal, as authors, reviewers and readers.

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé. You can find more details in our author and reviewer resource centre

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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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Meet Michelle Chang: Chemical Science Associate Editor

In August last year, we were delighted to welcome Professor Michelle Chang as Chemical Science Associate Editor, handling submissions in the area of chemical biology.

Michelle C. Chang earned a B.Sc. in Biochemistry and in French Literature at the University of California in San Diego. This was followed by research as a National Science Foundation Predoctoral Fellow and as a M.I.T./Merck Foundation Predoctoral Fellow. In 2004, she obtained her Ph.D. at the Massachusetts Institute of Technology with Professor JoAnne Stubbe and Professor Daniel G. Nocera.

After a Postdoctoral Fellowship at the University of California, Berkeley, she joined the faculty where she is currently working as an Associate Professor at the Department of Chemistry.

Michelle’s team uses the approaches of mechanistic biochemistry, molecular and cell biology, metabolic engineering, and synthetic biology to address problems in energy and human health. Her group designs and creates new biosynthetic pathways in microbial hosts for in vivo production of biofuels from abundant crop feedstocks and pharmaceuticals from natural products or natural product scaffolds.

Below is a list of hot Chemical Science articles published within Michelle’s area of expertise – all free to read. We hope you enjoy them!

Assembly Line Termination in Cylindrocyclophane Biosynthesis: Discovery of an Editing Type II Thioesterase Domain in a Type I Polyketide Synthase
H. Nakamura, J.X. Wang and E.P. Balskus
Chem. Sci., 2015,6, 3816-3822
DOI: 10.1039/C4SC03132F 

An enantioselective artificial Suzukiase based on the biotin–streptavidin technology
Anamitra Chatterjee, Hendrik Mallin, Juliane Klehr, Jaicy Vallapurackal, Aaron D. Finke, Laura Vera, May Marshb and Thomas R. Ward
Chem. Sci., 2016,7,673-677
DOI:  10.1039/C5SC03116H 

Next-generation disulfide stapling: reduction and functional re-bridging all in one
Maximillian T. W. Lee, Antoine Maruani, James R. Baker, Stephen Caddicka and Vijay Chudasama
Chem. Sci., 2016,7, 799-802
DOI: 10.1039/C5SC02666K

Activity modulation and allosteric control of a scaffolded DNAzyme using a dynamic DNA nanostructure
Xiuhai Mao, Anna J. Simon, Hao Pei, Jiye Shi, Jiang Li, Qing Huang, Kevin W. Plaxcob and Chunhai Fan
Chem. Sci., 2016,7, 1200-1204
DOI: 10.1039/C5SC03705K

You can submit your high quality research in the area of chemical biology to Michelle Chang’s Editorial Office.

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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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Bürgenstock Conference 2017

30 April – 4 May 2017 in Brunnen, Switzerland

30 April – 4 May 2017, Brunnen, Switzerland

Apply now!

Started in 1965, The ‘SCS Conference on Stereochemistry’, better known as ‘Bürgenstock Conference’, is an outstanding international chemistry meeting of high scientific quality, with a focus on inter-disciplinary discussion.

According to the conference’s tradition, the 52nd Bürgenstock Conference 2017 will be interdisciplinary, covering many areas of chemistry, and will be welcoming relevant highlights from neighbouring disciplines, with a strong focus on structural and mechanistic aspects.


Organizing Committee:

Our Executive Editor Philippa Hughes will be attending the conference. Meet her there!

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Basically record breaking

By Will Bergius for Chemistry World

Ortho-diethynylbenzene dianion is the strongest base ever made

Ortho-diethynylbenzene dianion

Source: © Royal Society of Chemistry
The superbasic ortho-diethynylbenzene dianion (red) readily abstracts protons from many weak acids


The methyl anion H3C– was the strongest known base for 30 years, until Tian and colleagues made the lithium monoxide anion in 2008, which has held the record since. Now, scientists in Australia have knocked LiO– down to second place, making a gas-phase dianion with the highest basicity ever found.

Superbases with high proton affinities like n-butyl lithium and sodium hydride are fundamental to organic synthesis. Chemists use them to deprotonate weak acids – the weaker the acid, the stronger the base needed to deprotonate it.


Read the full story by Will Bergius in Chemistry World.


B L J Poad et al., Chem. Sci., 2016. DOI: 10.1039/c6sc01726f

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