Page 11 - Periodic ISSUE 8

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hemistry in Cells
Periodic magazine sat down with Volker Deringer, recently appointed Associate
Professor of Theoretical and Computational Inorganic Chemistry, to discuss
atomic-scale computer simulations, allotropes of carbon, and plenty more…
Understanding the interplay between chemistry, Alongside the development of
How would you describe your research? amorphous structures. We biology, and physics in the natural world is more these emerging techniques the
want to expose it to lots important than ever, and so we are pleased to programme will provide training
We use accurate computer simulations to understand the of possible arrangements Professor Volker Deringer. announce the establishment of a new cross- and support to promote and
atomic structure of inorganic materials. Our aim is to link of atoms, including unfamiliar ones. Then we can answer divisional doctoral training programme that aims nurture a diverse and supportive
that structure to practical applications, and ultimately really broadly relevant questions in chemistry and to develop innovative physical science-based research environment. Led by
we hope to suggest new synthetic materials. I’m most materials science. approaches to answer key biological questions Profs Stuart Conway, Angela
interested in materials that are hard to characterise, like relevant to diagnosis and treatment of disease. Russell, Akane Kawamura, and
amorphous matter, where we don’t yet know the whole In modelling inorganic materials, there’s often a choice: Frances Platt (Department of X-ray crystal
atomic structure. use quantum mechanics for highly accurate results, or The Chemistry in Cells DPhil programme is newly Pharmacology), the programme structure of a molecule
empirically fitted force fields for very large systems. The established with £5.8 million of funding from the brings together around 50 physical developed in Oxford
Using quantum mechanics, we’re able to model materials hope is now to achieve both at the same time – of course Wellcome Trust and industrial partners, offering binding to the CREBBP
very accurately, but only for a couple of hundred atoms this is a highly simplified, and optimistic, view. We won’t multidisciplinary training to a generation of outstanding and biomedical lead scientists bromodomain, a protein
involved in cancer.
at a time. A central part of my research is using machine be making established methods obsolete, but I expect graduate physical scientists. Its aim is to break new from across the university, other
learning to reach much larger system sizes, while keeping that machine learning methods will complement them ground by accurately and directly quantifying the institutions, and industry.
the same accuracy. This allows us to attain an entirely much more widely in the future. And we aim to be at the interactions of molecules, and their consequences, in The first cohort of students will begin in Michaelmas
new degree of realism in structural modelling, and we’re forefront of that! biological settings such as cells, tissues and organisms. 2020 with taught courses, followed by a 16-week
starting to reach quantitative agreement with what This research will have applications in the understanding Springboard phase that allows the students to orientate
experimental colleagues are measuring in the lab. What applications of these methods are you and development of treatments of diseases including themselves within the laboratories of their prospective
currently working on, and what’s the next big cancer, Alzheimer’s disease, and conditions such as
We hear a lot about machine learning nowadays – challenge? supervisors, before their substantive DPhil project
how are you applying it to chemistry? diabetes. starts in the spring of their first academic year. The
I always say that we must first understand existing students will have the opportunity for 1–3 month
Many established ideas in materials modelling are based materials properly, and only based on that can we hope to placements in industry relevant to their projects, and
on physical concepts – for instance, thinking of bonding in design new ones. will also experience clinical placements so that they
terms of spring constants between atoms. This has been can contextualise the medical setting and importance
extremely successful for decades. In our machine learning For example, we’ve been looking at how sodium ions can of their research. Transition funding at the end of their
models, we don’t pre-define what these interactions look intercalate into disordered carbon, just like how lithium in projects will enable the students to explore diverse
like: all the information is somehow graphite is used for batteries. You might think routes into postdoctoral careers, be they in academia,
encoded in the data, and we have to that the two alkali metals behave in a similar in industry, or in other areas.
use the right algorithms to tease it way, but they really don’t. And carbon is still
out. “only” an elemental system! In the coming http://chemistry-in-cells.chem.ox.ac.uk
years we hope to branch out into more @chem_in_cells
We spend a lot of time building complex chemical compositions, with lots of
databases – sets of relatively small- implications for practical applications. “We believe that embracing and
scale, highly accurate, quantum supporting diversity in all forms will lead
mechanics simulations – for fitting Making machine learning modelling broadly to a collaborative research culture in which
machine learning models, covering accessible, coming up with the right datasets Break-through technologies emerging from the science and scientists can flourish”
structural space as efficiently as we A disordered carbon structure to capture complicated structures, and physical sciences that the new students will harness Directors, CiC programme
can. If we are looking at elemental (grey) with sodium ions using all that knowledge to predict all-new are not yet widely used or applied in complex biological
interspersed (yellow): one of many
carbon, we’d want to “teach” our atomic-scale challenges materials: those are some of the major systems of relevance. By focusing on specific biological “The Department is very excited to be hosting the
model with data for diamond, graphite, for computer simulations. challenges for the coming years. questions and fostering collaborations between physical Wellcome Trust doctoral training programme Chemistry
nanotubes, but also liquid and Image credit: J. Mater. Chem. deringer.chem.ox.ac.uk @vl_deringer and biomedical researchers, the Chemistry in Cells in Cells. The initiative is perfectly aligned with our vision of
A (2019) 7 19070. programme will help to test and apply these cutting- supporting collaborative multi-disciplinary research, from
edge lab-based methods, translating their use into which ground-breaking discoveries are so often made.”
Volker Deringer completed his doctorate at RWTH Aachen University in Germany before moving to the University of Cambridge in 2015 medicine.
as an Alexander von Humboldt Foundation fellow. He was subsequently awarded a Leverhulme Early Career Fellowship at the same Mark Brouard, Head of Chemistry
institution before joining Oxford Chemistry in September 2019. In addition to his post in the Inorganic Chemistry Laboratory, he is a
Tutorial Fellow at St Anne’s College.

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