Neutron reflectometry reveals how cancer cells can avoid programmed cell death

Researchers have revealed a mechanism by which cancer cells can avoid programmed cell death. The team, from ISIS, the European Spallation Source (ESS), Lund University, the University of Umeå, the Institut Laue-Langevin (ILL) and Diamond Light Source, used an integrated combination of techniques to investigate how the Bax and Bcl-2 proteins involved in regulating programmed cell death, or apoptosis, interact at the surface of the mitochondrial outer membrane.

Apoptosis is one of the processes our body uses to control cell growth and proliferation. It plays a vital role in embryo development, in removing old or damaged cells, and in our immune systems. However, when it goes wrong, as in many cancers, those cells can escape their apoptotic removal and rapidly multiply to form tumours. Many cancer therapies, such as chemotherapy or radiotherapy, treat cancers by causing DNA damage or stressing cells, which leads to apoptosis. However, many tumours can also become treatment resistant by escaping even treatment-induced apoptotic death.

Controlling apoptosis

One of the key proteins that controls apoptosis is called Bax. Bax works by creating pores in mitochondrial membranes to start a biochemical cascade that results in cell death. Bax is usually tightly controlled by Bcl-2 proteins, which bind Bax and prevents it forming pores. The gene for Bcl-2 is involved in almost 50% of human cancers; these cancerous cells often produce more Bcl-2, leading to tumour development and protecting the cancerous cells from therapies.

To understand precisely how Bcl-2 and Bax interact, the researchers used a combination of neutron reflectometry on the Surf and Offspec instruments at ISIS and on Figaro at the Institut Laue Langevin, electron microscopy at eBIC, and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). They created a supported lipid bilayer resembling the mitochondrial outer membrane and which contained Bcl-2 proteins.

A two-step process in avoiding apoptosis

Kinetics of Bax sequestration by Bcl-2 at membrane level: from initial contact to oligomerization

The team found that, without Bcl-2, introducing Bax disrupted the membrane. When the membrane contained Bcl-2 the researchers initially saw a direct correlation between the amount of Bcl-2 in the membrane and the amount of Bax on the membrane surface, suggesting the Bcl-2 was binding directly to the Bax and preventing it from forming pores. Over time, however, they saw a second, slower process. The Bax proteins formed clusters, or oligomers, standing vertically upwards from the membrane surface, which sequestered Bax, prevented pore formation.

Read more on the Diamond website

Diamond-developed acoustic levitator heads to space

A technology that began as a simple, open-source acoustic levitator at Diamond will be used in a SpaceX experiment. 

The advanced system, known as SuperLev, has been selected for a programme of microgravity experiments that will see it tested in parabolic zero-gravity flights before progressing to longer-duration missions in space. Designed to operate autonomously with onboard imaging and intuitive control software, the compact levitator is being adapted to withstand the rigours of launch and sustained operation in orbit, marking a significant milestone for a technology originally developed to enhance synchrotron science.

In 2019, R&D specialist Dr Pete Docker from the Technical division along with scientists introduced to Diamond TinyLev, a compact, low-cost acoustic levitator built from off-the-shelf components. Designed to suspend droplets and small particles in mid-air using precisely controlled sound waves, the system enabled researchers to study samples without physical contact. This contact-free approach proved valuable for X-ray experiments, where containerless environments reduce contamination and allow samples to be held in the beam.

What began as a proof-of-principle device has since inspired the development of a next-generation platform known as SuperLev.

From lab bench innovation to global adoption

Building on the principles demonstrated at Diamond, SuperLev integrates an onboard high-resolution camera and intuitive, user-friendly software, allowing researchers to monitor and control levitated samples in real time. The system’s enhanced acoustic arrays provide greater stability and flexibility, making it suitable for a wide range of materials science and biological applications.

The impact has been rapid and far-reaching. SuperLev is now being utilised and further developed in 20 laboratories and institutions worldwide. Its modular design and accessibility reflect the same ethos that underpinned TinyLev: making advanced scientific tools more widely available.

Read more on Diamond website

New JUNGFRAU detector in action for MX at Diamond

As part of the BBSRC ALERT funding scheme, Diamond recently secured a £1.3M award for a state-of-the-art JUNGFRAU 9M detector to support Diamond’s Microfocus Macromolecular Crystallography beamline I24. This new generation of detector will facilitate a leap forward in time-resolved structural biology research for Diamond’s users. The detector will allow access to much faster timescales – as fast as microseconds – than was previously impossible with the existing detectors in use.

The detector has now been installed at beamline I24 and the first ‘real-world’ data collected. The quality of the data recorded is excellent and even ahead of upcoming upgrades to the beamline, excellent data could be collected at 1 and 2 kHz.

The Jungfrau detector is an exciting addition to the beamline. The high quality of the first data collected are extremely encouraging and illustrate the gains the detector will provide for fast experiments at I24. Operation of the detector was made possible by multiple teams including designers, detector and software scientists, technicians, and beamline staff working together to get the JF9M up and running in a very tight timeframe.

Robin Owen, I24 Principal Beamline Scientist

The new detector brings challenges, not least the huge volume of data that can be generated. This will be addressed in part by high power on-beamline processing using NVIDIA GH200 Grace Hopper Superchip nodes. The GH200 are powerful CPU-GPU hybrid machines that are powerful enough to both reconstruct the 45 GB/s Jungfrau9M images, crystallographically process, and assess them for data quality in real-time.

Read more on the Diamond website

Image: Jungfrau 9M detector in-situ at I24 with a section of an exemplar diffraction image collected at 1 kHz from a human deacetylase and resulting electron density obtained from a single crystal at 100 K

Diamond helps uncover a lost branch of life

Synchrotron infrared analysis helps reveal that enigmatic Devonian fossils were not fungi, but members of a previously unknown lineage of complex life

Researchers studying one of palaeontology’s longest-running mysteries have shown that Prototaxites, giant column-like fossils that dominated Earth’s earliest terrestrial landscapes, do not belong to the fungal kingdom, as long suspected. Instead, new evidence suggests they represent a completely distinct and now extinct branch of complex eukaryotic life. 

The findings, published in Science Advances, were supported by experiments carried out on Diamond’s B22 infrared microspectroscopy beamline. 

A 400-million-year-old puzzle

Prototaxites fossils date back more than 400 million years to the early Devonian period and could reach several metres in height, making them the largest known organisms on land at the time. They are typically preserved as massive, trunk-like columns found in some of the earliest terrestrial ecosystems, long before trees had evolved. For over 160 years, scientists have debated their biological identity, with fungi long considered the most likely explanation due to their tubular internal structure and lack of obvious plant features.

Read more on the Diamond website

First demonstration of stripe-free multilayer monochromator imaging

Diamond Light Source scientists have achieved a long-sought breakthrough in X-ray optics – the first demonstration of stripe-free X-ray imaging using multilayer (ML) monochromators. The results, published in Advanced Optical Materials and Optics Express, show how advanced fabrication and coating techniques can completely remove the stripe artefacts that have long limited the image quality from ML optics.

ML monochromators are essential for high-flux X-ray imaging, diffraction, and spectroscopy. They offer up to 100 times higher photon flux than crystal monochromators, but at a cost; faint, stripe-like intensity variations in the beam caused by tiny figure errors in the optical surface. These “stripe artefacts” reduce image clarity and complicate analysis, especially in demanding applications like tomography. Until now, eliminating these artefacts has proved extremely difficult.

The Diamond team tackled the root cause: the optical curvature error. Using state-of-the-art, in-housed developed ion beam figuring (IBF) in the Optics Fabrication Facility, they produced multilayer monochromator substrates with record-breaking slope errors below 30 nanoradians root mean square (rms) – equivalent to flattening a surface to atomic-level precision without degrading microroughness. These substrates were then coated in Diamond’s Multilayer Deposition System, achieving exceptional layer thickness uniformity of 0.1% along the mirror length. Reflectivity matched design targets to within 0.01 nm in layer spacing, ensuring perfect optical performance.

Read more on the Diamond website

Image: (L-R) Hongchang Wang , Murilo Bazan Da Silva, Wai Jue Tan,  Arindam Majhi, Riley Shurvinton, Wadwan Singhapong, Paresh Pradhan and Kawal Sawhney

Credit: Diamond Light Source

A new window into the brain: laser powered electron microscopy accelerates connectome mapping

Mapping the brain’s wiring is one of neuroscience’s toughest challenges, limited by slow and costly imaging tools. A new PEEM-based method could speed up whole-brain mapping, deepen our understanding of brain function and disease, and make connectomics accessible to far more researchers.

A worldwide multidisciplinary team consisting of scientists from Diamond Light Source University of Chicago, University of Illinois, Leiden University and Okinawa Institute of Science and Technology have joined forces to tackle one of the grand challenges in neuroscience: understanding how billions of neurons connect to form the brain’s intricate networks. To do this, the team employed Photoemission Electron Microscopy (PEEM), a more that 50 years-old technique that’s been primarily used to study the magnetic, chemical and electronic properties of materials and according to the authors, could now transform brain mapping. The study, published in PNAS, introduces PEEM as a new tool for connectomics, the field that seeks to chart every connection between neurons. By adapting a surface-science microscope for neuroscience, the team demonstrated that they could image brain tissue at synaptic resolution, hundreds of times faster than conventional techniques. 

Read more on the Diamond website

Diamond hosts SESAME delegation

Diamond Light Source hosted a delegation from SESAME in Jordan, marking a renewed commitment to the existing scientific collaboration between the two facilities. 

Also in attendance was Professor Dame Angela McLean, the UK government’s chief scientific adviser, a representative of His Excellency Manar M Dabbas, Jordan’s ambassador the UK and Professor Samar Hasnain, the UK’s representative on the SESAME Council since 2004. 

The visit marked a new phase in the long-standing relationship between the two synchrotron facilities, which share a mission of advancing scientific excellence and fostering cross-border collaboration.  

SESAME, located in Allan, Jordan, is an intergovernmental research centre established under UNESCO and inspired by the cooperative model of CERN. It brings together scientists from across the Middle East and neighbouring regions, serving as a scientific hub of shared research. 

The UK has been involved with SESAME since its inception, serving as a founding observer nation and offering guidance and expertise throughout the facility’s development over the past two decades. 

Read more on the Diamond website

Image: L-R: Dr Kawal Sawhney (head of the Optics and Metrology group), Professor Samar Hasnain (UK representative on the SESAME Council), Dr Richard Walker (Diamond Technical Director), Professor Sofia Diaz-Moreno (Spectroscopy group leader), Dame Angela McLean (UK government chief scientific adviser), Dr Khaled Toukan (Director of SESAME), Professor Gianluigi Botton (CEO of Diamond Light Source), representative of the Jordan ambassador to the UK, Professor Sir Chris Llewellyn-Smith (former president of SESAME Council), Professor Michael Fitzpatrick (Diamond board member), Professor Sir Mark Walport (foreign secretary and vice president of the Royal Society) Dr Maher Attal (SESAME Technical Director), Dr Adrian Mancuso (Diamond Physical Science Director), Dr Martin Walsh (interim Diamond Life Science Director), Professor Andy Dent, Dr Andrea Lausi (SESAME Science Director)

Credit: Diamond Light Source

Fast fragment discovery with protein crystals

Fragment-based drug discovery (FBDD) has become a standard approach for generating starting points in medicinal chemistry. Small fragments bind weakly but can be chemically elaborated into stronger ligands. The difficulty is that moving from weak binders to measurable leads usually involves multiple design-make-test-analyse (DMTA) cycles: each analogue must be synthesised, purified, tested biochemically, and crystallised. This is slow and leaves much chemical space unexplored.

Researchers developed a new technique called Binding-Site Purification of Actives (B-SPA) to bypass this bottleneck. Instead of purifying every product, they test crude reaction mixtures directly on protein crystals. Their study, published in Angewandte Chemie International Edition, shows how this works in practice. High-throughput macromolecular crystallography on Diamond’s I04-1 beamline enabled the team to detect which molecules bind, even if they were a minor product in a mixture. This structural “filtering” step dramatically accelerates hit-to-lead workflows.

Expanding fragments into thousands of analogues without purification

The team focused on the second bromodomain of PHIP ( disPHIP(2)), a protein implicated in epigenetic regulation and linked to cancers. A fragment hit (compound F709) had been identified in earlier crystallographic screens, but like most fragments, its binding was weak and undetectable in solution assays. Researchers wanted to explore chemical space around this initial fragment to see which modifications improve binding.

They designed up to six independent synthetic routes, each involving multi-step reactions (up to five synthetic steps), exploring different vectors of substitution (i.e. different parts of the fragment to substitute, such as replacing a ring, modifying substituents, adding functional groups). The designs were guided by synthetic tractability: only routes that are feasible with reliable chemistry were chosen. Using a low-cost robotic liquid handler, the group performed 1,876 reactions, generating diverse libraries of potential binders.

Each crude reaction mixture was checked by LC–MS using an automated tool (MSCheck) that flags the presence of the expected molecular ion. Out of 1,876 attempted syntheses, 1,108 mixtures (59%) contained the intended product. Rather than purify, the team directly soaked PHIP(2) crystals with these crude mixtures and collected data at Diamond’s I04-1 beamline, which is optimised for high-throughput macromolecular crystallography.

Read more on the Diamond website

Cosmic dust could have sparked life on Earth

New research has found that amino acids, the building blocks of life, may have travelled to Earth on interstellar dust grains, potentially helping kickstart biology as we know it.

In a recent study published in the Monthly Notices of the Royal Astronomical Society, Stephen Thompson, I11’s principal beamline scientist, and Sarah Day, I11 beamline scientist, explored how amino acids like glycine and alanine could survive the harsh conditions of space and make their way to Earth embedded in cosmic dust.  

Amino acids are the molecular foundations of proteins and enzymes, which drive every biological process in living organisms. While scientists have long debated whether these molecules formed on Earth or arrived from space, this new study offers compelling evidence that cosmic dust may have played a crucial role in delivering them. The team synthesised tiny particles of amorphous magnesium silicate, a major component of cosmic dust, and deposited amino acids – glycine, alanine, glutamic acid, and aspartic acid – onto them. Using infrared spectroscopy and synchrotron X-ray powder diffraction, they then examined how these molecules behaved when the silicate particles were heated, simulating the warming that occurs as dust grains travelled through the early solar system. 

They found that only glycine and alanine successfully adhered to the silicate particles. These amino acids formed crystalline structures and in the case of alanine remained stable at temperatures well above its melting point. The study also found that the two mirror-image forms of alanine (L- and D-alanine) behaved differently under heating, with L-alanine showing more reactivity than its D-form. Glycine, on the other hand, was lost from the silicate at temperatures lower than its pure decomposition point, indicating that it detached from the grain surface rather than breaking down.  

The team prepared two batches of amorphous silicate and subjected one batch to heat treatment prior to depositing the amino acids. This was to remove hydrogen atoms from the silicate surface, producing two silicates with differing surface properties, which were also found to influence the temperatures at which the amino acids were lost.    

These subtle differences may have had profound implications for the types of molecules that seeded life on Earth. 

Read more on the Diamond website

Image: Stephen Thompson, I11’s principal beamline scientist, and Sarah Day, I11 beamline scientist, working on their cosmic dust research

Credit: Diamond Light Source   

Open science yields broad-spectrum coronavirus antiviral

A new broad-spectrum coronavirus antiviral, ASAP-0017445, has been nominated as a pre-clinical drug candidate by the Drugs for Neglected Diseases initiative (DNDi).

The candidate is the first coronavirus antiviral developed through crowdsourcing and open-science, and the first with its origins in artificial intelligence (AI). The candidate is a result of research from the COVID Moonshot initiative which originated at Diamond Light Source. 

It is a main protease inhibitor that shows promising activity against SARS-Cov2 and other viruses of the same family, including other viruses of pandemic potential such as MERSCoV – hence its qualification as broad-spectrum. The compound was designed and developed by the open-science research initiative COVID Moonshot and its sister organisation, the AI-driven Structure-enabled Antiviral Platform (ASAP) consortium. 

“Our goal is to deliver an effective and affordable antiviral medicine that would be accessible to everyone if and when the next coronavirus pandemic strikes,” said Annette von Delft, Head of Anti-Infectives at the Centre of Medicines Discovery, University of Oxford, and partner of the Moonshot initiative. 

The COVID Moonshot was a spontaneous global collaboration that started in March 2020, triggered by data from Diamond’s XChem platform for fragment screening. Researchers around the world submitted more than 18,000 molecule designs to inhibit the main protease of SARS-CoV-2. 

The detailed structures were made openly available, ensuring that every stage of the discovery process could be built upon by the global research community. This commitment to transparency and open data laid the foundation for the optimisation of ASAP-0017445. 

Diamond’s contribution highlights the importance of advanced research infrastructure in accelerating drug discovery. By combining crystallography, computational modelling, and global crowdsourced design, the Moonshot demonstrated how open collaboration can deliver a drug candidate intended to be direct-to-generic and globally accessible. 

The structure of ASAP-0017445 was publicly disclosed in March 2025. All the data generated during its development, including the structure data of the more than 2,000 compounds submitted during the crowdsourcing phase, are publicly available. Other researchers can build on this unprecedented dataset for drug discovery for their own research.

Read more on Diamond website

Synchrotron science uncovers the origins of lizards

A tiny fossil from Devon has shed new light on the origins of lizards, thanks to advanced synchrotron imaging carried out at Diamond Light Source and the European Synchrotron Radiation Facility (ESRF).

Researchers from the University of Bristol have identified the fossil as the oldest known member of the lizard lineage, dating back 242 million years to the Middle Triassic, just before the rise of the dinosaurs. Their findings, published in Nature, reveal unexpected details about the early evolution of lizards, snakes, and their relative, the tuatara, a group collectively known as the Lepidosauria.

Lepidosaurs are today the most successful group of land vertebrates, with more than 12,000 living species. Scientists long assumed their earliest ancestors would share key features of modern lizards and snakes, such as hinged skulls and palatal teeth. However, the new fossil challenges those assumptions.

“The new fossil shows almost none of what we expected,” said Dan Marke, who led the project as part of his studies for the MSc in Palaeobiology at Bristol. “It has no teeth on the palate, and no sign of any hinging. It does though have the open temporal bar, so one out of three. Not only this but it possesses some spectacularly large teeth compared to its closest relatives.”

Professor Genoveva Burca, Principal Beamline Scientist of I12-JEEP, said: “We are pleased to contribute to the scientific understanding of this sample. The unique capabilities of the the beamline, including its large beam size and high energy, combined with our expertise in advanced imaging methods, underscore the crucial role that synchrotron light sources like Diamond play in advancing palaeontological research.”

Because the specimen’s skull measures only 1.5 cm, traditional CT scans could not resolve the fine details. To overcome this, the team turned to high-energy synchrotron X-ray imaging. Using two powerful beamlines, I12 at Diamond Light Source and one at ESRF, the researchers were able to produce exceptionally detailed 3D models of the skull without damaging the delicate fossil.

One of I12’s scientists, and co-author of the paper, Alexander Liptak, explained: “I12 was the only beamline at Diamond suitable for this experiment. The study required a large beam size and high beam energy to accommodate both the fossil’s dimensions and attenuation, as well as the necessary contrasting medium introduced to account for the fossil’s high aspect ratio. Furthermore, the high photon flux available at I12 enabled us to virtually ‘inspect the sample’ by performing rapid exploratory XCT acquisitions and partial reconstructions, which were used to directly inform the necessary positioning and resolution requirements for subsequent scans.”

Read more on Diamond website

UK and France ministers back AI drug discovery at Diamond

The UK’s Parliamentary Under-Secretary of State at the Department of Science, Innovation and Technology, Feryal Clark, visited Diamond to gain insights into the groundbreaking work planned by the OpenBind consortium.  An ambitious initiative that aims to revolutionise drug discovery through artificial intelligence. 

Ms Clark, who is the Under-Secretary of State for AI and Digital Government, was accompanied by Clara Chappaz, France’s minister delegate for artificial intelligence and digital affairs. 

OpenBind, which recently secured £8 million in anchor funding from DSIT’s Sovereign AI Unit, will generate the world’s largest dataset on drug-protein interaction – twenty times larger than any previous effort in the field. This data will be used to train next-generation AI models capable of identifying new drugs faster and more affordably, promising to significantly reduce development costs.  

Ms Clark and Ms Chappaz toured the facility with Diamond’s CEO Gianluigi Botton to observe key research instruments. The ministers visited the I04-1 beamline, which will be integral to OpenBind’s ambitions. 

It was great to visit Diamond Light Source with our French partners, to see some of the work making the UK a global hub for AI-driven drug discovery. The OpenBind consortium is a brilliant example of how world-leading UK capabilities are unlocking new AI models that can identify new treatments, faster.

Backed by our Sovereign AI Unit, this cutting-edge work, applying AI tech to biosciences, has huge potential to unlock new avenues to attract international investment and help rebuild our NHS. This is critical work in support of our Plan for Change.

Feryal Clark, Under-Secretary of State for AI and Digital Government

OpenBind exemplifies Diamond’s integral role in harnessing home-grown AI expertise to drive global innovation and impact. By combining Diamond’s world-class capabilities with advanced AI technologies, we are not only improving drug development but also delivering on the UK’s technological ambitions.

Diamond CEO Gianluigi Botton

The OpenBind consortium represents the ambitions laid out in the government’s AI Opportunities Action Plan, which calls for investment in AI to drive economic growth, transform public services and position the UK as a global leader in responsible AI innovation. OpenBind’s collaborative approach, bringing together academia and internal expertise, also reflects the importance of EU partnerships, ensuring that scientific breakthroughs are shared across borders to tackle global challenges in health and sustainability. 

Read more on Diamond website

Image: Diamond Head of Industrial Liaison Elizabeth Shotton; French Minister Delegate for artificial intelligence and digital affairs Clara Chappaz; Under-Secretary of State for AI and Digital Government Feryal Clark; and Diamond CEO Gianluigi Botton.

Visualising soil aggregates: shedding light on soil structure

xperiments at I14 beamline reveals how organic matter binds soil

Have you ever wondered how the soil you walk on was formed? Soil is a mixture of organic matter, minerals, gases, water and organisms that support the life of plants and soil organisms. Soil is an essential resource for, among other things, food production, water filtration, nutrient cycling and carbon sequestration. Healthy soil is the cornerstone of sustainable agriculture and climate resilience, and its physical structure, especially the formation of aggregates, is key to its function. Soil aggregates are clusters of soil particles that bind together, influenced by biological, chemical, and physical processes. They affect water retention, aeration, root penetration, and microbial habitats. Understanding how these structures form is crucial for improving soil health and productivity, but their development at the microscale remains poorly understood. 

In an article recently published in the journal Soil Biology and Biochemistry, researchers from Lund University used advanced imaging at Diamond Light Source to track organic matter within forming soil aggregates. By labelling plant litter with rare earth elements and tracing their distribution using synchrotron radiation-based nano X-ray Fluorescence (nano-XRF) at the beamline I14, they visualised how organic matter physically embeds into soil particles. 

Understanding soil better through high-resolution visualisation

Before this study, researchers had observed that organic matter inputs, such as plant litter, can stimulate aggregate formation. However, the exact mechanisms, particularly the role of particulate organic matter (POM) and microbial activity in initiating and stabilising aggregates, were largely speculative. The field lacked detailed, spatially resolved analyses that could directly visualise how inputs become integrated into soil microstructures. 

Historically, studies relied on bulk chemical analysis and low-resolution imaging to assess organic matter in soil. However, these methods lacked the spatial precision to identify where and how litter becomes part of the aggregate matrix. As a result, researchers couldn’t fully determine whether physical incorporation, microbial binding, or chemical interactions were the main drivers. 

This research addressed that gap using nano-XRF imaging, allowing scientists to distinguish between particulate litter, mineral particles, and microbial hotspots in forming aggregates. The central scientific question was: what mechanisms underlie the physical integration of organic matter into soil structure, and how do different types of litter influence this process? 

This insight is crucial for land management and soil carbon storage strategies. By pinpointing the types of organic inputs that most effectively promote aggregation, the research provides a pathway to improving soil function and resilience. 

The role of Diamond synchrotron techniques in this study

The use of nano-XRF at Diamond’s I14 beamline enabled the team to track rare earth-labelled litter with high spatial resolution. This technique allowed for precise visualisation of micron-scale structures within soil aggregates, something traditional imaging could not achieve. The beamline’s capabilities in elemental mapping and chemical speciation were essential for distinguishing between organic particles and mineral matter. 

The imaging revealed that soil aggregates often formed around organic matter particles, with straw being embedded into the larger ones (>250 μm) to a higher extent. A known fungal preference for straw suggests their contribution to the process via physical binding of particles within their hyphal networks. Surprisingly, while microbial activity is typically assumed to be a major driver, the study found that microbial community composition had overall limited influence over the short duration (seven weeks) of the incubation period of the experiments. 

Read more on Diamond website

Image: Overlay image of Sm (blue) and Nd (yellow) binary nXRF intensity maps of a small microaggregate; magenta colour indicates area where Sm and Nd overlap

Diamond scientists win RSC prize for chemistry-aware AI software

Four scientists from Diamond have been awarded the Materials Chemistry Horizon Prize for their work on accelerating data-driven chemical materials discovery.

The winning AI for Materials team includes Diamond’s Phil Chater, Francesco Carla, Chris Nicklin, and Jonathan Rawle.

The prize honours their exceptional work in developing chemistry-aware artificial intelligence software. The work includes applying this advanced technology to data-driven materials discovery and providing open-source materials databases and language models for the global scientific community.

The team from Diamond were very pleased to contribute to this project that involved a large multinational team. It has been a great collaborative effort to develop the use of artificial intelligence in materials discovery.

Chris Nicklin, Diamond’s Deputy Director of Physical Sciences

Diamond’s four winners were part of a team that includes AI-experts from Cambridge and US supercomputing specialists at Argonne National Laboratory, supported by researchers from around the globe. This included scientists from ISIS Neutron and Muon Source and the Research Complex at Harwell.

The team developed ChemDataExtractor, the first chemistry-aware text mining tool. The materials-domain-specific language software provides an interactive way for scientists to ask questions, similar to the ChatGPT model.

They were able to demonstrate data-driven materials discovery in less than one year, vastly reducing the average 20 year timeframe it usually takes industry to discover new material for a given application.

The resulting high-quality experimental databases and chemistry-specific language models will now help guide scientific decisions and speed up research. To mark their achievements, the team will receive a trophy, and each team member will be presented with a special individual token. Additionally, their remarkable work will be showcased in a special video.

Rea more on Diamond website

Diamond will host a pioneering AI-driven drug discovery consortium

Diamond will be the base for OpenBind, an AI-driven drug discovery centre which will make the UK a world-leader in drug innovation and advancement.

With its unparalleled XChem facilities, Diamond will be a global hub for AI-driven drug discovery. This will lead to the prospect of tackling previously untreatable diseases and dramatically reducing the cost of drug discovery and development. The project is backed by up to £8 million of investment from DSIT’s newly established Sovereign AI unit, a key driver in the government’s AI Opportunities Action Plan.

The consortium will close critical data gaps by using new AI models to find potential new drugs and help create better treatments for diseases. It will also help scientists use engineering biology to solve bigger problems, like making enzymes that can break down plastic waste.

The main aim is to create the world’s largest collection of data on how drugs interact with proteins, the building blocks of the body. Using automated chemistry and high-throughput X-ray crystallography, the consortium will generate more than 500,000 protein-ligand structures over a period of five years. This is twenty times greater than anything collected in the last 50 years.

OpenBind will offer a core dataset that will drive progress across scientific and technological areas, including predicting molecular structures, designing new molecules and improving research workflows. It will work in tandem with other new methods in order to reduce trial-and-error experimentation, guide better decision-making, and support more efficient exploration of chemical possibilities.

At Diamond Light Source, a joint venture between the UK government through STFC and the Wellcome Trust, we are proud to be at the forefront of the UK’s ambition to lead the world in AI-driven drug discovery. OpenBind represents an exciting step forward in harnessing our unique capabilities to generate the high-quality data that AI needs to revolutionise healthcare, helping to cement the UK’s position as a global hub for bioscience innovation.

Professor Gianluigi Botton, CEO of Diamond Light Source

The consortium will be led by some of the world’s leading scientific minds including Professor Frank von Delft, principal scientist of the macromolecular crystallography I04-1 beamline and the XChem facility at Diamond, as well as the University of Oxford’s Professor Charlotte Deane and Nobel laureate David Baker, head of the Institute for Protein Design at the University of Washington.

Read more on Diamond website

Image: Professor Frank von Delft, Diamond’s principal scientist of the MX I04-1 beamline and the XChem facility

Unraveling iron uptake and magnetosome formation in magnetospirillum gryphiswaldense

Diamond Light Source sheds light on bacterial biomineralisation processes

Iron plays several essential roles in bacteria, making it a crucial element for their survival and function. In magnetotactic bacteria like Magnetospirillum gryphiswaldense, iron plays a central role in the formation of magnetosomes. These peculiar bacteria possess the capability to orient themselves along the Earth’s magnetic field lines, thanks to the presence of a very specific type of intracellular magnetic nanoparticles called magnetosomes. Magnetosomes are mainly composed of magnetite crystals (Fe3O4) enveloped in a lipidic membrane. Some mechanisms such as the internalisation and the transformation of iron into magnetite crystals are still poorly understood. In an article recently published in ACS Applied Materials & Interfaces, a team of researchers from Aston University investigated the formation of these magnetosomes in bacteria by finely tuning the concentration of oxygen and iron. They performed CryoSIM and CryoSXT experiments on the B24 beamline. The team were also the first to exploit the recent development of the beamline to measure X-ray absorption data at the Iron L3 edge to aid visualisation of the magnetsomes.

Advancing understanding of bacterial magnetosome formation

Magnetosome formation in magnetotactic bacteria is a complex process influenced by environmental factors such as iron concentration and oxygen levels. Prior studies provided foundational knowledge but lacked the resolution to observe these processes at the single-cell level under near-native conditions. Given the small size of magnetosomes, which can range from 30 nm to 120 nm across different species, electron microscopy is one of the most common used imaging techniques. However, this approach does not enable simultaneous tracking of intracellular iron content alongside magnetosome content to understand better how the biomineralisation process works. This research aimed to bridge that gap by employing an integrated approach combining correlative light and X-ray microscopy with other analytical techniques.

Firstly, the data obtained from these other analytical techniques suggested a potential correlation between the intracellular iron pool and magnetosome content. Specifically, increased iron availability under microaerobic conditions appeared to result in longer magnetosome chains and higher intracellular iron concentrations. To further investigate and validate this hypothesis at the single-cell level, the researchers conducted experiments at the B24 beamline at Diamond.

Utilising Diamond Light Source for advanced imaging

Cryo-SXT is a powerful technique used to observe the internal structure of biological samples in a near-native state. This technique uses soft-X rays to obtain three-dimensional (3D) tomograms of biological specimens with a resolution of up to 25 nm, without the need for traditional sample preparation methods that could damage cellular structures (such as drying, chemical fixation, staining). On B24, the team was able to observe internal compartments, including magnetosomes, using the preferential absorption of carbon atoms in the cell. With cryoSIM, they stained the bacteria with PG-SK, a green fluorophore that reacts with the intracellular iron. The strength of the B24 beamline is that scientists were able to analyse the same region of interest in the same samples with both CryoSIM and CryoSXT and correlate the data.

This approach provided compelling evidence of a correlation between the intracellular iron concentration and the number of magnetosomes. Another advantage of using soft X-ray microscopy at B24 is the ability to adjust the X-ray energy to the iron absorption edge. As iron atoms strongly absorb X-rays at this energy, it facilitates the observation of magnetosomes within the bacteria. By modifying the iron concentration during bacterial growth, the researchers demonstrated that these bacteria can tolerate high extracellular iron concentrations. They also identified an iron threshold beyond which increasing the extracellular iron concentration no longer leads to additional iron uptake or an increase in magnetosome production.

Read more on Diamond website