chemistry new boundaries 2014

Leading the world in electrochemistryFighting bioterrorism with innovative techniques

Harnessing chemistry in the fight against killer diseasesTreating cancer on the molecular scale

Groundbreaking nuclear magnetic resonance Multi-million pound investment in state-of-the-art centre

Crystals at the cutting edgeTaking crystallography to the wider world

Chemistry New Boundaries 2014

In this issueWelcome to Chemistry New Boundaries. In this issue, you will discover how our research is addressing some of the most challenging issues facing society.

On page four, find out how chemists at Southampton are taking crystallography to developing countries, to engage schools with the science that underpins our world. To coincide with the International Year of Crystallography 2014, we are giving students of all levels access to the most advanced crystallographic diffraction equipment in the world, helping them to become the next generation of world-leading scientists.

On page 10, read about the ways in which Professor Phil Bartlett is using innovative techniques in electrochemistry in the battle against bioterrorism. After being announced as the new President of the International Society of Electrochemistry, Phil is continuing to lead the world in groundbreaking research.

Our academics are leading the way in chemical biology tackling some of the world’s most significant health problems, including cancer, tuberculosis, and diabetes. We are finding new ways to both treat these diseases and diagnose them before they are at a dangerous stage. Find out more on page 12.

Finally, scientists working with nuclear magnetic resonance are making breakthroughs in the material and life sciences, as well as in medical treatment, such as enhancing the capabilities of MRI scanning. You can read more about this on page 16.

For more information, visit our website www.southampton.ac.uk/chemistry/research

Please send us your feedback

We are keen to receive any feedback you have about Chemistry New Boundaries. If you have any comments or suggestions, please send them to [email protected] 1

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More highlightsLego-like DNAA Southampton team have helped to develop artificial membrane pores. Page 18

£1m facilities fundingMajor investment in core capabilities for chemistry research. Page 19

Supercharging batteries for electric vehicles Developing new, longer lasting batteries. Page 20

1 Crystals at the cutting edge Taking crystallography to the

wider world. Page 4

2 Leading the world in electrochemistry

Fighting bioterrorism with innovative techniques.

Page 10

3 Harnessing chemistry in the fight against killer diseases

Treating cancer on the molecular scale. Page 12

4 Groundbreaking nuclear magnetic resonance

Multi-million pound investment in state-of-the-art centre.

Page 164

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44 Chemistry New Boundaries | University of Southampton

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Crystals at the cutting edge2014 marks the International Year of Crystallography; the science of how matter is arranged. At Southampton, we are home to world-leading scientists in the field, and some of the most advanced crystallographic equipment in the world. To celebrate the International Year, University academics have been taking their expertise to the wider world.

5Chemistry New Boundaries | University of Southampton

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“Access to instruments at Southampton, thanks to Rigaku, is fundamental to the unique and innovative way that students of all levels are taught here.”

Lucy Mapp, PhD chemistry student


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Crystallography enables researchers to visualise molecules in 3D, and how arrays of those molecules are built up in the solid state, helping them develop solutions ranging from better medicines to stronger materials. This is achieved through the scattering of beams of X-rays when they are passed through crystals. Researchers can then analyse the scattered rays using computer software to determine the structure of molecules and extended network materials for a wide range of applications. By confirming the structures of materials that can store greenhouse gases for example, crystallography can help combat climate change. It can also help save lives by identifying the structure of potential new drugs, as well as enzymes and proteins.

Dr Simon Coles, Associate Professor and Director of the National Crystallography Service (based at Southampton), says: “Crystallography is a technique that is crucial to all scientists. It began as the domain of mineralogists, and now it cuts across all scientific disciplines, including medicine, optoelectronics and engineering. Understanding the atomic structure of molecules is key to chemistry. All chemists are interested in working with materials at a molecular level, working out how they interact with others and developing innovative materials.”

International crystallography

The International Year of Crystallography (IYCr) 2014 commemorates both the centennial of X-ray diffraction, which allowed the detailed study of the internal structure of crystalline material, and the 400th anniversary of Johannes Kepler’s observation of the symmetrical form of ice crystals in 1611, which began the wider study of the role of symmetry in matter.

Simon explains: “The fundamental point of the UNESCO sponsored IYCr, is that we

educate people, particularly in developing countries, about crystallography and its importance in our world.” The Southampton team’s outreach work coinciding with the IYCr is extensive. Simon, who is the chairman of the Chemical Crystallography Group of the British Crystallography Association has acted as the plenary speaker at global conferences, and has visited schools in Africa to engage children with the history of crystallography, what it can do for us, and where it can take us in the future. In the UK, the team travel the country organising national outreach and public engagement events.

Southampton at the cutting edge

At the University, we are pioneering X-ray crystallography that supports and develops research across the sciences. The Southampton Diffraction Centre includes the Engineering and Physical Sciences Research Council’s (EPSRC) National Crystallography Service; a unique and state-of-the-art facility, set up at the University to support and develop research excellence in chemistry, biochemistry and the physical sciences. The service enables academics and students from across the UK to study chemical and biological structures at the scale of atoms and molecules.

Lucy Mapp, PhD chemistry student comments: “For research in crystallography, Southampton is the best place to be. We are funded to be half way between the standard laboratory that many institutions have, and Diamond Light Source, which houses top-of-the-range, incredibly powerful equipment. We are the only lab in the UK funded to be in this middle region. The lab we have put together and the operation we have is the most powerful and productive in the world.” }


Lucy adds: “We have partnered with leading manufacturers of scientific equipment, investing £5.65m since 2010, to update our analytical laboratories. One of our relationships is with Rigaku, which makes and provides much of the instrumentation we use at the Southampton Diffraction Centre and National Crystallography Service to support academic and industrial researchers in analysing crystal structures.”

A unique postgraduate offering

As well as the world-leading equipment, Southampton is also home to some of the most unique and advanced expertise in the world. As such, our new postgraduate programme in analytical chemistry is highly innovative and unique.

Usually, analytical chemistry courses are mainly about separation science, whereas the Southampton taught course focuses more on characterisation using high-powered instrumentation. Simon explains: “The instruments needed to carry out this

characterisation in an educational setting are unique to Southampton. The qualification will enable graduates to embark on rewarding managerial and scientific careers both in industry and academia. Around the world, new universities are being established and innovative companies are being launched. They are investing in the latest analytical equipment and will want to recruit people who know how to get the most out of it, which are the skills our teaching and equipment will develop.”

Creating the next generation of pioneering chemists

As part of her PhD, Lucy has initiated a new series of practical-based learning experiments for undergraduates. “As this is the International Year of Crystallography, we feel the relevance of promoting crystallographic education. Traditionally, the crystallography learning experience is not very rich. Access to instruments at Southampton, thanks to Rigaku, is fundamental to the unique and

“The fundamental point of the UNESCO sponsored IYCr, is that we educate people, particularly in developing countries, about crystallography and its importance in our world.”

Dr Simon Coles, Associate Professor and Director of the National Crystallography Service


innovative way that students of all levels are taught here.”

In the first years of their degrees at Southampton, students carry out practicals in teaching laboratories, which provide a controlled environment for a large group to develop standard techniques. This introduces them to an array of practical methods and basic analytical equipment. However, only a few of these undergraduate students are able to access crystallographic techniques and not all are able to see the wider application of their work. The new programme has been created to give a more appropriate practical research component to the degree, and introduces students to a variety of higher level techniques. In particular, it explores aspects that are both applicable and transferable to industry, such as the electronic lab notebook.

Simon comments: “We believe Southampton is the first university in the world to make this £100,000 machine (the XtaLAB mini)

available for undergraduate work, with the students carrying out the whole experiment hands-on. In other institutions, students are sometimes shown the equipment but are not able to use it, or they are given the data, rather than learning to collect it for themselves. The experiments will also require students to record their work in electronic lab notebooks, which is industry standard practice. Research scientists and professionals in chemical and pharmaceutical companies are obliged to keep detailed accounts of their work for intellectual property and patent requirements so it makes sense to introduce our students to this discipline as early as possible.”

The future of crystallography

Crystallography continues to allow scientists to make great leaps forward in research across all scientific disciplines. At Southampton, we are currently undertaking new research funded by the Defence Science and Technology Laboratory (Dstl), to develop new ways of

making pyrotechnics and fireworks for use in flares. “The way we make flares currently is ineffective if you need to launch them from an unmanned autonomous vehicle (UAV). We are now 3D printing these fireworks in the right shape to fit in a UAV. Crystallography is fundamental to this sort of work. It is all concerned with different compositions and mixing crystals,” explains Simon. He continues: “Crystallography is crucial to all kinds of scientific research, with endless possibilities for the future; we work on anything from fertilisers and agrochemicals, to linking with Cadburys, to optimise the crystalline structures in their chocolate bars to pick just a couple of examples. The possibilities are endless; crystals are everywhere, and at Southampton, we have the expertise and equipment to continue driving this research forward.”

To find out more, visit www.southampton.ac.uk/crystallography


Leading the world in electrochemistry Professor Phil Bartlett has recently been elected as the new President of the International Society of Electrochemistry (ISE). His work into surface enhanced Raman spectroscopy has ensured Southampton’s continued prevalence in the field since its discovery at the University in the 1970s.

Q How are you now using surface enhanced Raman spectroscopy (SERS)?

Last year we were awarded a Chemical Landmark blue plaque by the Royal Society of Chemistry for the discovery of SERS. The process can be used in a whole range of applications, from cancer diagnostics to crime scene forensic analysis, to drug detection, and establishing the origins of works of art. I have been working with SERS for 10 years and I am now looking at the application of the technique in bioterrorism.

We’ve been using SERS and electrochemistry to detect small differences in the DNA that comes from bacteria. The reason we do this is because we can then determine if the strain of bacteria is particularly unpleasant, or is actually just a closely related strain that isn’t as serious. When you have an incident where there is a threat from an unidentified material or bacterium, being able to quickly take the material, extract DNA and work out what it is, means that you know what you are dealing with. If you know what it is and you respond very quickly, you have more chance of protecting people. We are looking at how we can use SERS to do this. We can also detect which strain of a bacteria we are dealing with, which is helpful because then we can usually trace it back to where it has come from.

In the last 10 years, research using SERS has greatly increased. This is because it’s a nanoscale, nanostructure phenomenon, and we have only had the tools for making and understanding these structures in the last 10 to 15 years.

Q You have recently been awarded the Alessandro Volta Medal , the Galvani Medal and a Wolfson Merit Research Award. What are these prizes in recognition of?

The Wolfson award is in recognition of my research, and will support me for five years to carry out my programme of research on SERS and electrodeposition from supercritical fluids. The Alessandro Volta Medal from the European Section of the Electrochemical Society is given to recognise excellence in electrochemistry, and solid state science and technology research. I will be travelling to Chicago in May 2015 to collect the medal, and to deliver the Volta Award Lecture at the prize-giving meeting. In addition, the Galvani Medal is awarded by the Italian Chemical Society to recognise the work of non-Italian scientists.

Q What is the most important research that you have undertaken at Southampton?

My motivation is always to try something that is new, or to push something into a new direction. As such, I am particularly proud of the work I have done on electrochemistry and supercritical fluids, as this is something unique. There aren’t really any other people outside of the Southampton team that are undertaking work in this area. This raises some very interesting scientific questions and also opens up opportunities for new materials, technology, devices and structures.

There is a misconception that scientists work to a linear process when carrying out research. I try to always make the point, that research is not about knowing where you’re going,

it’s about doing something interesting and new, and then to think about where it might go and how it might be applied.

Q What collaborative research have you carried out at Southampton?

Southampton is a very good place for making connections across subject areas, with low barriers to collaborative work. My research would not have been the same had I not been in Southampton, both collaborating with my colleagues in Chemistry, and outside of the department across the University, such as with the Optoelectronics Research Centre. In some places, researchers work much more in isolation from other people, but at Southampton, we work collaboratively to open up new areas, and learn new things.

Q What will your new role as President of the ISE involve?

The ISE, which is the only international society for electrochemistry, has over 3,000 members from 73 countries around the world; it is 50 years old and organises a large international conference each year with around 2,000 people in attendance, as well as several smaller meetings. The ISE encourages collaboration and interaction between people, and is pushing forward electrochemistry in developing countries. I will become president in 2017, and believe the role is a very worthwhile one; the Society is very active, and I have been a member for a long time.

To find out more about Phil’s research, visit www.southampton.ac.uk/chemistry/philbartlett


Harnessing chemistry in the fight against killer diseasesChemists at Southampton are changing the world through their research. Through our work in chemical biology, we are tackling some of the major health challenges facing society.

Our researchers are leading the way in chemical biology, tackling some of the world’s most significant health problems, including cancer, tuberculosis, and diabetes. We are finding new ways to both treat these diseases and diagnose them before they are at a dangerous stage.

Cancer at the molecular scale

There are a number of scientists in Chemistry who are fighting cancer on the molecular scale. Using advanced techniques, they are making discoveries that are helping in the battle to save lives by detecting cancerous cells before they become life-threatening, and treating tumours without damaging the body’s healthy cells in the process.

Dr Sumeet Mahajan, Associate Professor in Life Science Interface, is using a technique known as surface enhanced Raman spectroscopy (SERS) to advance molecular diagnostics, which can be used in stem cell therapy. Sumeet says: “Stem cells could hold the key to tackling many diseases.

They develop into all the various kinds of cells needed in the body, like blood, nerves and organs, but it is almost impossible to tell them apart, during their initial development, even with the most advanced microscopes.”

Up to now, scientists have used intrusive fluorescent ‘markers’ to track each cell but this can alter or damage the cells and render them useless for therapeutic use. By using SERS, Sumeet has been using very tiny particles of gold, less than 1,000th of the width of a human hair, as ‘nanoprobes’ to enter cells. He explains: “Through this process, we can enhance the observation of the natural vibrations of molecules within the cell and make this otherwise almost invisible motion, easily detectable. This makes us able to detect abnormalities within cells on a molecular level, and to monitor if drugs are reaching cells correctly. Additionally, this nanoprobe strategy can be used to search and destroy abnormal cells.”

The results of Sumeet’s work, funded by the Engineering and Physical Sciences Research

Council (EPSRC), have been published in the influential journal Nano Letters. He is collaborating with major pharmaceutical companies to further develop the work for better drugs.

Dr Ali Tavassoli is working on developing new compounds that selectively attack cancer cells in the body. He comments: “We target pathways that are activated or upregulated in cancer, such as aerobic glycolysis, or hypoxia response. A recent example is a molecule that selectively activates a pathway in cells that is normally activated under low energy conditions. Cells under energy stress will stop all synthesis and division, and try to recover energy by upregulating ATP-producing metabolic pathways. By selectively switching this pathway on, which is what this compound can do, we fool cancer cells into thinking they have run out of energy and stop them from dividing and multiplying.”

This newly developed compound is also important as a potential therapeutic for diabetes and metabolic disorder. }


By selectively upregulating cell metabolism, the compound causes increased usage of glucose, fat and other energy sources much quicker, which could be significant for diabetes sufferers. In collaboration with Dr Felino Cagampang, this molecule has also been shown to cause a significant drop in blood sugar levels in diabetic model mice, which also has substantial impact on their obesity. Ali says: “As obese mice were given our compound, they started developing more muscle, and their body fat reduced by approximately five per cent of their body weight over seven days, while they continued to be fed a high-fat diet. We are hopeful that this is going to be an important compound in diabetes, cancer and obesity.”

Antibiotics and bioterrorism

Dr Syma Khalid, Associate Professor in Computational Chemistry is working on computational models to develop more effective novel antibiotics. She says:

“The potential implications from our models is that through rational design, novel antibiotics will be more effective than current ones. In terms of practical development of new antibiotic drugs, potentially much less money would be wasted, as we will be able to predict, in silico, which molecules have a greater chance of being successful as therapeutic agents.”

Professor of Chemical Biology Peter Roach, is also working on developing new antibiotics. “If you are hospitalised with an infection that is difficult to treat, particularly for older people or for people whose immune systems are damaged, currently available antibiotics simply can’t support our immune systems to rid us of that infection, so it is crucial that we are developing novel antibiotics that bacteria have not developed resistance to.” Peter is also working with the Defence Science and Technology Laboratory (Dstl) to find new ways to develop antibiotics from a

“The potential implications from our models is that through rational design, novel antibiotics will be more effective than current ones.”

Dr Syma Khalid, Associate Professor in Computational Chemistry


bioterrorism perspective. Dangerous bacteria can be manipulated so that they become resistant to conventional antibiotics. As such, these bacteria could pose a significant risk to the general public. New antibiotics will be useful against public health pathogens and potential biowarfare agents.

A team led by Ali Tavassoli has discovered a new compound that will help to reduce the threat from anthrax in bioterrorism situations. Using a synthetic biology screening platform, Ali and his team have developed an inhibitor that will block the entry of the anthrax toxin into human cells. He explains: “The compound that we have discovered will bind to the human cell receptor that is targeted by the anthrax toxin, and therefore stop the toxin from being transported into the cell.” In theory, this compound could virtually eliminate the toxicity of anthrax, meaning that it could be treated with a simple antibiotic to kill the bacteria. “This has

several advantages,” Ali adds. “This is a small molecule therapeutic rather than an antibody, which means it is cheaper and easier to make. It is also better than a vaccine as we can treat people if they contract the disease, rather than resort to mass preemptive vaccinations, should we ever be in a position where we are threatened by anthrax.”

Tuberculosis

The worldwide resurgence of the deadly disease tuberculosis (TB), accompanied by multi- and extreme-drug resistant bacterial strains has led to calls for urgent research into novel targets for therapeutics. In particular, TB affecting agricultural animals is spreading and damaging the farming industry.

Dr Seung Seo Lee is undertaking research into the essential biological processes that cause TB, which could be utilised as drug targets. “We are using a chemical biology approach to make molecules that are

expected to have activity with the target causative enzyme. The structures of the molecules we are using are designed on the basis of information from functional studies of the enzyme and computer simulations. Our hope is that the molecules will work as inhibitors to block the activity of the enzyme, and we will be able to use them in the development of new treatments for TB.”

The team expect this study to lead to the establishment of a new target for a tuberculosis drug, improving healthcare both for humans and animals, as well as supporting the agricultural farming industry.

To find out more about our groundbreaking research, visit www.southampton.ac.uk/chemistry/cbdt

“Our hope is that the molecules will work as inhibitors to block the activity of the enzyme, and

we will be able to use them in the development of new

treatments for TB.”

Dr Seung Seo Lee, Lecturer in Chemical Biology


Groundbreaking nuclear magnetic resonance The Southampton Nuclear Magnetic Resonance (NMR) centre has received a multi-million pound investment in new equipment, to perform research into cutting-edge areas, including methodology developments, structural biology, materials, and the processes that underpin MRI scanning. Dr Marina Carravetta discusses how the new centre will help Southampton continue to lead the way in this field.


Q What is so state-of-the-art about Southampton’s new NMR centre?

The centre, which houses advanced spectroscopy equipment, opened in March 2014 after receiving significant investment from research councils and charities. This unique and highly interdisciplinary centre will work with new concepts, instrumentation and applications in magnetic resonance, with links to chemistry, biology, physics and medicine. This is a unique, powerful and versatile way to investigate molecules and materials as well as new MRI techniques, creating breakthroughs in the material and life sciences as well as in medical treatment, such as enhancing the capabilities of MRI scanning.

Q What is the focus of your research?

My primary interest is solid state NMR, working both on the development of new experimental methods as well as on the application of high resolution imaging techniques for solids in a range of systems, with particular attention to heterogeneous catalysis.

Among the development work, I’m looking at methods for analysing the environment of nitrogen through its most abundant isotope, nitrogen-14, in collaboration with Dr Phil Williamson from Southampton’s Centre for Biological Sciences. Nitrogen occurs in proteins, pharmaceuticals, ceramics and a wide range of natural materials. Nitrogen-14 is extremely sensitive to its local electronic environment, which has led to poor sensitivity and resolution of images in the past. We are developing methods to address both of these limitations. The aim is to follow the variations in quadrupole interaction to obtain more information on the molecular systems than ordinarily available through the most widely-used but rare nitrogen-15 isotope.

My group is also actively engaged in research on high temperature superconductors. We work on the synthesis and characterisation of these materials using conventional approaches, and we explore new routes to gain further insight into their properties by very low temperature(cryogenic) NMR experiments. In collaboration with Dr Ed Young in Engineering and the Environment,

we looked at magnesium diboride (MgB2) derivatives, which are a good example of materials used by the private sector for technological development in the magnet industry. High temperature superconductors are of great importance in many applications, which include NMR and MRI magnets, low-loss current leads and ultra-fast computer hardware. The defence industry is among the main users of technology based on superconducting materials.

Q How is your research connected to other scientists at Southampton and other institutions?

I have conducted international collaborative research with the National Institute of Physics and Biophysics in Tallinn, Estonia, for a number of years, in the context of cryogenic studies on superconductors and on fullerene derivatives. These are important molecular systems which encapsulate a single molecule inside a fullerene C60 molecule. The fullerene project is led by Professor Malcolm Levitt here in Chemistry, with whom I have collaborated for many years.

We are in preparation for the installation of a liquefier at Southampton, which will allow us to continue to perform cutting-edge research into cryogenic NMR and hyperpolarisation methods, as well as maintaining all of our magnets when it is crucial that we don’t waste helium, due to worldwide shortages and high costs. The liquefier will become operational from July 2015.

I collaborate closely with other researchers involved in catalysis, such as Dr Robert Raja. Among the many targets of this collaboration, we have recently demonstrated how NMR can be used to follow high temperature reactions in real time, and identify the reaction intermediates. This is in the context of bioethanol reactions, which are important for the green vehicle industry.

Q What is your involvement with Athena SWAN?

The University’s aspirations to improve fairness and equality for women in STEM disciplines were rewarded through the Athena SWAN (Scientific Women’s Academic

Network) in 2006 when the University received a Bronze Award.

Not only did Southampton – a founding signatory of the Athena SWAN Charter – achieve the renewal of its Bronze Award in June 2012, but additionally Chemistry, alongside Electronics and Computer Science, Medicine, and Ocean and Earth Science received the University’s first departmental awards in recognition of building a solid foundation for eliminating gender bias and the development of an inclusive culture.

I have been involved in the Athena SWAN working group in Chemistry for a year. We have been working hard to move forward with our action plan, in the hope of achieving a Silver Award. In Chemistry while not only promoting gender balance we aspire to improve the work/life balance of all staff and this is successfully becoming part of our culture.

Q Why is it so important that your research is undertaken at Southampton?

I came to Southampton as a Post-Doctoral Research Assistant, and decided to apply to stay with a Royal Society University Research Fellowship. It was important to me to carry out my research in Southampton, because of the very stimulating working environment, the availability of state-of-the-art cryogenic instrumentation, which at that time was not present anywhere else in the UK.

I have now established a good set of successful collaborations for many exciting projects here at Southampton. The open attitude of the people in Chemistry means that this is always facilitated.

For more information, visit www.southampton.ac.uk/marina_carravetta


Molecular machinesAfter recently joining the University, Associate Professor Dr Steve Goldup’s research group is undertaking cutting-edge research on the synthesis of mechanically interlocked molecules. This includes rotaxanes and catenanes and their application as electronic materials, sensors for biologically relevant metal ions and novel chiral catalysts. They also investigate molecular machines, where a combination of catalysis and molecular motion can lead to unusual outcomes, such as controlling the synthesis of complex materials that are either difficult or impossible to produce in other ways.

Steve explains: “In this Engineering and Physical Sciences Research Council (EPSRC) funded research, we are taking our cue from nature. Natural molecular machines carry out most of the workings of life, from the very simple, such as enzymes that switch on and off in response to external stimuli, to molecular machines which control the synthesis of DNA and proteins. It’s time that humanity started to make use of such elegant molecular machines to take control of chemistry.”

In recognition of his group’s contribution to the synthesis of mechanically interlocked molecules, Steve received the prestigious Royal Society of Chemistry Hickinbottom Award in May 2014.

Lego-like DNA A Southampton team led by Dr Eugen Stulz, Associate Professor in Bio-organic and Materials Chemistry, have helped to develop artificial membrane pores. Using Lego-like DNA building blocks, the membrane pores could provide a simple and low cost tool for drug discovery and diagnostic devices.

Membrane pores are the gateways controlling the transport of essential molecules across the otherwise impermeable membranes that surround cells in living organisms.

Building synthetic pores that could be used for drug delivery out of proteins can be risky and time-consuming. A more straightforward approach is to use Lego-like DNA strands that easily fit together, which are chemically much simpler than proteins, are far easier and more predictable to work with.

Using this DNA-origami approach, the team built a tiny nanotube measuring around 10,000 times smaller than the width of a human hair. This formed the main part of their artificial nanopore. However, to insert the tube into a cell membrane, a key challenge had to be addressed: the water-soluble DNA-based structure will not embed itself into the greasy membrane, which is composed of lipids.

“To overcome this, we chemically attached two large anchors to the DNA tube, made of molecules which have a natural affinity for lipids. These porphyrins were then able to embed the tube into the membrane,” says Eugen.

Cross-channel links for research studentsPhD students researching synthetic chemistry had the chance to meet, listen to and talk with industrial chemists as part of a series of academic-industry (AI) programmes staged by the AI Chemistry Channel Consortium.

The Consortium is funded through the European Union’s InterReg initiative, which seeks to strengthen ties between bordering regions of different nationalities. The cross-channel partners involved include the Universities of Southampton, Caen, Le Havre, Rouen and East Anglia, together with allied research centres the Institut National des Sciences Appliqueés (INSA) and the école nationale supérieure d’ingénieurs de Caen (ENSICAEN) and development agencies such as Myriad and the Chemistry Innovation knowledge transfer partnership.

The programme aims to create a unique, international scientific environment based on university-industry partnerships in molecular chemistry, leading to knowledge development and transfer. It creates new opportunities for collaboration either side of the Channel, giving unparalleled access to highly trained personnel equipped with a range of skills and expertise. The goal is to draw industrialists closer to academics, to reinforce their implantation in the region by offering support through access to academics within a network with broad expertise and experience.

In brief


The University has received a £1m investment in the core techniques of nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry. The money has been awarded through a grant from the Engineering and Physical Sciences Research Council (EPSRC), as part of a UK-wide investment in Core Capabilities for Chemistry Research.

The state-of-the-art facilities will enable hundreds of researchers to design, synthesise and characterise molecules, which is a critical component of research into improved drugs,

more efficient energy sources, improved industrial processes and many other applications.

“Chemistry is a vital driver for innovation in the UK across healthcare, energy and high tech functional materials, and the new instrumentation will play a key part in enabling future advances in these important research themes in Southampton,” explains Gill Reid, Professor of Inorganic Chemistry.

Richard Brown, Professor of Organic Chemistry, comments: “Our EPSRC Centre

for X-ray Crystallography is the best in the

UK, now our facilities in NMR and mass

spectrometry are also world-class. The

University has backed this investment by

upgrading our scanning electron microscopy,

which is an important analytical technique to

study materials at the atomic scale, from new

catalysts to corrosion of key components in

our electricity distribution network.”

£1m chemistry facilities funding


In brief

Supercharging batteries for electric vehicles

James Frith, PhD electrochemistry student, is developing a system to increase the battery life of electric vehicles. He is doing this by using lithium air batteries rather than the less effective lithium ion batteries that are currently used.

He explains: “Lithium air cells give us far higher energies per given volume than lithium ion cells. With a working lithium air cell, you would be able to travel

approximately 300 miles with one charge, compared to 60 miles with lithium ion batteries.”

The problem with these batteries is that they produce a discharge product, lithium peroxide, which is insoluble and insulating. This deposits on electrodes within the battery and renders them ineffective for use in electric vehicles, smart phones and laptops. James is developing a method to

work around this. “We’ve developed a ‘shuttle mechanism’ that moves the site of oxygen reduction, meaning that this lithium peroxide deposit will not affect the electrode. The idea is that using this kind of shuttle mechanism, we can now enable cars to be able to go 300 miles,” James adds.

James presented his research at the Three Minute Thesis (3MT®) faculty final, and was voted the winner.


£7m for University technology research The University has received over £7m of an £85m investment into three key sectors, as part of the government’s ‘eight great technologies’ to drive UK growth.

Speaking at the Global Intelligent Systems conference in London, David Willetts, then Minister for Universities and Science, announced the results of a call for proposals issued by the Engineering and Physical Sciences Research Council (EPSRC).

Professor of Physical Chemistry Brian Hayden was awarded £3.3m to develop an advanced composite materials facility, unique to the UK. The facility will aim to create radically new and advanced composite materials for semi-conductor electronics, data storage, photonics, energy storage and harvesting, and conversion devices.

Brian Hayden says: “This is an exciting opportunity to incorporate a wide range of new materials and composites into micro-fabricated structures and devices at a scale compatible with 150mm wafer manufacturing processes.”

Former Pro Vice-Chancellor for Research and Enterprise, Professor Philip Nelson adds: “The level of investment in Southampton is a clear reflection of our world-class capability in research and will allow us to continue to be at the forefront of technologies that will drive UK growth.”

Innovative undergraduate research projectsSecond year chemistry student Allison Bushrod is one of a select few in the UK to be awarded an Undergraduate Research Bursary from the Royal Society of Chemistry, for an eight-week summer project in the University laboratories. She says: “This has been an exciting opportunity to gain an insight into research before embarking on a dissertation project in my third year, and has been an excellent experience to enable me to progress in chemistry in my future career.”

In addition to Allison’s success, there are a large number of undergraduate chemists at Southampton taking part in other, longstanding summer research projects. Senior Teaching Fellow, Dr Thomas Logothetis says: “At Southampton, we have hosted a unique Summer School in organic chemistry for our second year undergraduates since 1993. It was conceived as a programme that would bring industrial experience to a group of students without them having to leave Southampton. We have worked with companies such as AstraZeneca, Eli Lilly, Novartis and Evotec.”

The programme lasts for a month, and is funded by collaborating companies. Thomas adds: “The intellectual input provided in the form of a scheme of work, involving chemistry relevant to the company’s current interests, and the provision of a member of staff from the company is invaluable to students. Both Chemistry and the visiting companies benefit from the interactions and relationships built at the summer school.”

Characterising rare materials Dr Sophie Benjamin received a Doctoral prize following her PhD in coordination chemistry, examining the unusual elements antimony and bismuth. Below phosphorus in the periodic table, compounds of these elements can, like phosphines, form complexes with transition metals which often have unusual properties. These elements are also found in many useful semiconducting materials.

Sophie comments: “One of my supervisors, Professor Gill Reid, suggested that I apply for the Doctoral Prize, and following on from the success of my project, we won a grant from the Science and Technology Facilities Council to continue to develop this research in Southampton. I’m now working with thermoelectric materials such as bismuth telluride, which converts heat into electricity; an area of chemistry with great potential. I’m researching how to improve the efficiency of these materials by modifying their synthesis at a molecular level.”

Sophie believes that Southampton is an institution where equality and diversity are supported and promoted. She says: “Chemistry at Southampton is a good place to work as a female researcher. We are home to so many successful academics, both male and female, and the environment and culture in the department are positive. These things are important because there is still work to be done to ensure equality in academia as a whole.”

For more information on these stories, visit www.southampton.ac.uk/chemistry/research


www.southampton.ac.uk/chemistry/research

Journal papers published in 2013–2014

N’Go, I; Golten, S; Arda, A; Canada, J; Jimenez-Barbero, J; Linclau, B; Vincent, STetrafluorination of sugars as strategy for enhancing protein-carbohydrate affinity: application to UDP-Galp mutase inhibition

Chemistry – a European Journal, 2014, 20, 106–112

Fischlechner, M; Schaerli, Y; Patil, S; Mohamed, M; Abell, C; Hollfelder, F Evolution of enzyme catalysts caged in biomimetic gel-shell beads

Nature Chemistry, 2014, 6, 791–796

Birts, C N; Sanzone, A P; El-Sagheer, A H; Blaydes, J P; Brown, T; Tavassoli, A Transcription of click-linked DNA in human cells

Angewandte Chemie International Edition, 2014, 53, 2362–2365

Grabowska, I; Singleton, D G; Stachyra, A; Gora-Sochacka, A; Sirko, A; Zagorski-Ostoja, W; Radecka, H; Stulz, E; Radecki, JA highly sensitive electrochemical genosensor based on co-porphyrin-labelled DNA

Chemical Communications, 2014, 50, 4196–4199

Johannsen, M W; Gerrard, S R; Melvin, T; Brown, T Triplex-mediated analysis of cytosine methylation at CpA sites in DNA

Chemical Communications, 2014, 50, 551–553

Huefner, A; Kuan, W; Barker, R; Mahajan, S Intracellular SERS nanoprobes for distinction of different neuronal cell types

Nano Letters, 2013, 13, 2463–2470

Hu, Y; Berdunov, N; Di, C; Nandhakumar, I; Zhang, F; Gao, X; Zhu, D; Sirringhaus, HEffect of molecular asymmetry on the charge transport physics of High Mobility n-type molecular semiconductors investigated by Scanning Kelvin Probe Microscopy

ACS Nano, 2014, 8, 6778–6787

Schaukowitch, K; Joo, J Y; Liu, X; Watts, J K; Martinez, C; Kim, T KEnhancer RNA facilitates NELF release from immediate early genes

Molecular Cell, 2014, in press

Harmer, J E; Hiscox, M J; Dinis, P C; Fox, S J; Iliopoulos, A; Hussey, J E; Sandy, J; Van Beek, F T; Essex, J W; Roach, P L Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions

Biochemical Journal, 2014, DOI:10.1042/BJ20140895

Johnson, R P; Gale, N; Richardson, J A; Brown, T; Bartlett, P NDenaturation of dsDNA immobilised at a negatively charged gold electrode is not caused by electrostatic repulsion,

Chemical Science, 2013, 4, 1625–1632

Bartlett, P N; Cook, D A; Hector, A L; Levason, W; Reid, G; Zhang, W; George, M W; Ke, J; Smith, D CElectrodeposition from supercritical fluids

Physical Chemistry Chemical Physics, 2014, 16, 9202–9219

Frith, J T ; Russell, A E; Garcia-Araez, N; Owen, J RAn in-situ Raman study of the oxygen reduction reaction in ionic liquidsElectrochemistry Communications, 2014, 46, 33–35

Shah, S I U; Hector, A L; Owen, J R Redox supercapacitor performance of nanocrystalline molybdenum nitrides obtained by ammonolysis of chloride- and amide-derived precursorsJournal of Power Sources, 2014, 266, 456–463

David, A; Guerin, S; Hayden, B E; Noble, R; Soulie, J P; Vian, C; Koutsaroff, I P; Higai, S; Tanaka, N; Konoike, T; Ando, A; Takagi, H; Yamamoto, T; Fukura, T; Ieki, HHigh-throughput synthesis and characterisation of (BaxSr1-x)(1+y) Ti1-yO3-delta and (BaxSr1-x)(1+y)Ti1-yO3-zNz Perovskite Thin FilmsCrystal Growth and Design, 2014, 14, 523–532

Offin, D G; Birkin, P R; Leighton, T GAn electrochemical and high-speed imaging study of micropore decontamination by acoustic bubble entrapmentPhysical Chemistry Chemical Physics, 2014, 16, 4982–4989

Serrapede, M; Pesce, G L; Ball, R J; Denuault, GNanostructured Pd hydride microelectrodes: In situ monitoring of pH variations in a porous mediumAnalytical Chemistry, 2014, 86, 5758–5765

Thompson, H P G; Day, G MWhich conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscapeChemical Science, 2014, 5, 3173–3182

Bodnarchuk, M S; Viner, R; Michel, J; Essex, J WStrategies to calculate water binding free energies in protein-ligand complexesJournal of Chemical Information and Modeling, 2014, 54, 1623–1633

Parkin, J; Carpenter, T; Khalid, SProbing the outer membrane of pseudomonas aeruginosa using molecular dynamics simulationsBiophysical Journal, 2014, 106, 255A-255A Supplement: 1

Dziedzic, J; Hill, Q; Skylaris, C KLinear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functionsJournal of Chemical Physics, 2013, 139, 214103

Anderson, P N; Horak, P; Frey, J G; Brocklesby, W SHigh-energy laser-pulse self-compression in short gas-filled fibersPhysical Review A, 2014, 89, 013819

Galinis, G; Cacho, C; Chapman, R T; Ellis, A M; Lewerenz, M; Mendoza Luna, L G; Minns, R S; Mladenovic, M; Rouzee, A; Springate, E; Turcu, I C E; Watkins, M J; von Haeften, K Probing the structure and dynamics of molecular clusters using rotational wave packetsPhysical Review Letters, 2014, 113, 043004


This selection of journal papers demonstrates the breadth of chemistry research undertaken by Southampton academics.

For more research papers, please view individual staff profiles online.

Savostyanov, D V; Dolgov, S V; Werner, J M; Kuprov, IExact NMR simulation of protein-size spin systems using tensor train formalismPhysical Review B, 2014, 90, 085139

Ryan, H; Smith, A; Utz, MStructural shimming for high-resolution nuclear magnetic resonance spectroscopy in lab-on-a-chip devicesLab on a Chip, 2014, 14, 1678–1685

Mamone, S; Concistre, M; Carignani, E; Meier, B; Krachmalnicoff, A; Johannessen, O G; Lei, X G; Li, Y J; Denning, M; Carravetta, M; Goh, K; Horsewill, A J; Whitby, R J; Levitt, M H Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonanceJournal of Chemical Physics, 2014, 140, 194306

Minzhong, X; Jimenez-Ruiz, M; Johnson, M R; Rols, S; Shufeng, Y; Carravetta, M; Denning, M S; Xuegong, L; Bacic, Z; Horsewill, A JConfirming a predicted selection rule in Inelastic Neutron Scattering Spectroscopy: The Quantum Translator-Rotator H 2 entrapped inside C 60Physical Review Letters, 2014, 113, 123001

Coles, S J; Threlfall, T L; Tizzard, G JThe same but different: Isostructural polymorphs and the case of 3-chloromandelic acidCrystal Growth and Design, 2014, 14, 1623–1628

Riley, J A; Brown, T; Gale, N; Herniman, J; Langley, G JSelf-reporting hybridisation assay for miRNA analysisAnalyst, 2014, 139, 1088–1092

Busschaert, N; Karagiannidis, L E; Wenzel, M; Haynes, C J E; Wells, N J; Young, P G; Makuc, D; Plavec, J; Jolliffe, K A; Gale, P ASynthetic transporters for sulfate: a new method for the direct detection of lipid bilayer sulfate transportChemical Science, 2014, 5, 1118–1127

Valkenier, H; Haynes, C J E; Herniman, J; Gale, P A; Davis, A PLipophilic balance – a new design principle for transmembrane anion carriersChemical Science, 2014, 5, 1128–1134

Richard, V; Ipouck, M; Merel, D S; Gaillard, S; Whitby, R J; Witulski, B; Renaud, J LIron(II)-catalysed [2+2+2] cycloaddition for pyridine ring constructionChemical Communications, 2014, 50, 593–595

Despiau, C F; Dominey, A P; Harrowven, D C; Linclau, BTotal synthesis of (+/-)-paroxetine by diastereoconvergent cobalt-catalysed arylationEuropean Journal of Organic Chemistry, 2014, 20, 4335–4341

Hill-Cousins, J T; Salim, S S; Bakar, Y M; Bellingham, R K; Light, M E; Brown, R C D One-pot enyne ring-closing metathesis-Diels-Alder reactions for the synthesis of polycyclic sulfamidesTetrahedron, 2014, 70, 3700–3706

Wright, E J; Sosna, M; Bloodworth, S; Kilburn, J D; Bartlett, P NDesign of maleimide-functionalised electrodes for covalent attachment of proteins through free surface cysteine groupsChemistry – A European Journal, 2014, 20, 5550–5554

Brown, L J; Brown, R C D; Raja, RHeterogenisation of ketone catalysts within mesoporous supports for asymmetric epoxidationRSC Advances, 2013, 3, 843–850

Ceban, V; Putaj, P; Meazza, M; Pitak, M B; Coles, S J; Vesely, J; Rios, RSynergistic catalysis: Highly diastereoselective benzoxazole addition to Morita-Baylis-Hillman carbonatesChemical Communications, 2014, 50, 7447–7450

Yadnum, S; Roche, J; Lebraud, E; Negrier, P; Garrigue, P; Bradshaw, D; Warakulwit, C; Limtrakul, J; Kuhn, A Site-selective synthesis of Janus- type metal-organic framework compositesAngewandte Chemie International Edition, 2014, 53, 4001–4005

Cantillo, D; Avalos, M; Babiano, R; Cintas, P; Jimenez, J L; Light, M E; Palacios, J C; Porro, RStepwise formation of 1,3-diazolium-4-thiolates by Munchnone Cycloadditions: Promising candidates for nonlinear opticsJournal of Organic Chemistry, 2014, 79, 4201–4205

Kim, Y Y; Schenk, A S; Ihli, J; Kulak, A N; Hetherington, N B J; Tang, C C; Schmahl, W W; Griesshaber, E; Hyett, G; Meldrum, F CA critical analysis of calcium carbonate mesocrystalsNature Communications, 2014, 5, 4341

Kitchen, J A; Martinho, P N; Morgan, G G; Gunnlaugsson, TSynthesis, crystal structure and EPR spectroscopic analysis of novel copper complexes formed from N-pyridyl-4-nitro-1,8-naphthalimide ligandsDalton Transactions, 2014, 43, 6468–6479

Levason, W; Light, M E; Reid, G; Zhang, WSoft diphosphine and diarsine complexes of niobium(V) and tantalum(V) fluorides: Synthesis, properties, structures and comparisons with the corresponding chloridesDalton Transactions, 2014, 43, 9557–9566

Gianotti, E; Manzoli, M; Potter, M E; Shetti, V N; Sun, D; Paterson, J; Mezza, T M; Levy, A; Raja, RRationalising the role of solid-acid sites in the design of versatile single- site heterogeneous catalysts for targeted acid-catalysed transformationsChemical Science, 2014, 5, 1810–1819

Ko, S K; Kim, S K; Share, A; Lynch, V M; Park, J; Namkung, W; Van Rossom, W; Busschaert, N; Gale, P A; Sessler, J L; Shin, I Synthetic ion transporters can induce apoptosis by facilitating chloride anion transport into cellsNature Chemistry, 2014, 6, 885–892

Kroner, A B; Newton, M A; Tromp, M; Roscioni, O M; Russell, A E; Dent, A J; Prestipino, C; Evans, JTime-resolved, In situ DRIFTS/EDE/MS studies on alumina-supported rhodium catalysts: effects of ceriation and zirconiation on rhodium-CO interactions.ChemPhysChem, 2014, 15, 3049–3059


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