Writing code and drinking coffee
Education:University of Southampton (PhD: 2016-Present), University of Oxford (MSc: 2015-2016), University of Bristol (MSci: 2011-2015), JFS School (2005-2011)
Qualifications:MSc Theoretical and Computational Chemistry, MSci Chemical Physics, A Levels (Chemistry, Physics, Maths), GCSEs
PhD Researcher - University of Southampton - Thesis title: Topological and Statistical Modelling of Chemical Space
Favourite thing to do in my job: When a program does what I want it to do first time!
Computational chemist by day - Netflix watcher by night
Originally in London, but down in Southampton for my PhD. When I’m not getting angry at computers, I like to cook, exercise, and socialise with my housemates.
I’m a big sports fan – I’ve been known to watch any sport thats on television, including ‘The Ryder Cup of Ten Pin Bowling’. I’m a season ticket holder at my hometown football club, meaning I spend lots of time sat on trains travelling to matches.
I also play video games – at one point I was in the Top 5 players against the FIFA 13 AI – I’ve lost my touch since then but I’m still not bad!
Using supercomputers to design new drugs
How can we describe the intermolecular structure of water?
Water molecules really like other water molecules. In fact – water molecules like to point at each other, and form structures like this:
I create methods which try to understand how these structures move around – particularly when you introduce a drug. Does the structure become stronger? Do the water molecules dislike the drug molecule enough to just throw it out entirely? I then use computers to do machine learning. This helps us predict for a new drug molecule how it will influence the water structures.
How can we describe the motion of a single molecule?
Individual molecules are not static. Bonds like to stretch, bonds like to bend, and most importantly, bonds like to twist. We know that when a drug interacts with a target it likes to take up a particular shape. I use computers to generate thousands of different states of the molecule, like this:
Video shows different states of an ‘alanine dipeptide’ molecule
I then use computational techniques and maths to understand them! For the molecule seen above, we have been able to show that every state of bond twisting can be described as a point on a donut:
We can then relate points on this donut to shapes of the molecule, and use it to understand the preferred shape of a drug when interacting with a target.
My Typical Day
Fighting with a computer, drinking coffee, helping others
I normally arrive into my office by 8:45. I like to start my day by checking to see whether or not any computer tasks I left running overnight have stopped working (normally they have!). The ones that have stopped working, I then have to assess why, and formulate a plan to fix them, before restarting them.
Next I put my headphones on, and try to read a scientific article. It is very important that scientists do this, as it helps them keep on track with what others have done, and is often a good way of coming up with new experiments to try. This process is normally interrupted by one of the students I am supervising, so I will try to help them with their problem.
My afternoons are often spent analysing the results of the successful computer tasks. My supervisor will come in during the day, so I try to have a new result to show, or an interesting problem to discuss.
I try to leave my office before 5:30, because it can take me a while to walk home. Because I am a computational scientist, I am able to continue my work at home, which gives me a flexibility that people who work in labs might not have. This is both a blessing and a curse – if something hasn’t worked, I can take 10 minutes at home to try to fix it. However, often I feel guilty if I’m not working there – it’s important to take time off to relax though!
What I'd do with the prize money
Develop my virtual chemistry lab
Myself and some other PhD students have developed a virtual chemistry lab we call ‘Argon’ http://www.argonmd.co.uk/. This app can be downloaded onto Windows/Mac computers, and also iPhone/iPad (with an android version coming soon)!
The app is a visual simulation of how individual Argon atoms interact – we can see how the atoms form a crystal at low temperatures, and how it melts back into a fluid. We can also see how changing the pressure and density of atoms alters the system, and measure things like the total energy. My personal favourite feature is the capability to alter how the atoms interact – we are able to change the ‘interaction potential’ to something more complicated, and see how this alters things like melting temperature.
See this video for a quick guide to the app:
Video shows some features of our app – please see our website if video cannot be played
We tour the country attending science festivals and other events where we showcase the app, and have developed both online and physical tools to work alongside it. If I win, I would use the money to:
- Purchase a low-end Android tablet – we need this so we can test our app on a new platform
- Ensure we don’t miss an event due to a lack of funds
- Improve the quality of our physical and online tools
- Purchase an Oculus (or other Virtual Reality toolkit) so we can develop the app to have Virtual Reality support – literally see the atoms move past you, and push them around!
PS: Teachers! We’d love to run a session at your school!
How would you describe yourself in 3 words?
Geeky, sporty, loud
What was your favourite subject at school?
Physics and Chemistry
What did you want to be after you left school?
I didn't know - and nobody would accept my answer of 'rich'.
Were you ever in trouble at school?
I always got in trouble for making jokes and chatting to my friends.
If you weren't doing this job, what would you choose instead?
Who is your favourite singer or band?
What's your favourite food?
Tell us a joke.
Two fish are in a tank - one says to the other: How the hell do you drive this thing?!