TL;DR: CCK-11, the 11th of our series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Thursday, February 1st, 2018, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. Free CCK-11 tickets are available.


Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen”, CCK-11, at 5-6 pm on Thursday, February 1st, 2018, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are  very pleased to announce Dr Georgia McGaughey, Senior Director, Modeling & Informatics, from Vertex Pharmaceuticals, Boston, USA, will be speaking:

  • Dr Georgia McGaughey (Vertex Pharmaceuticals, Boston, USA): “Shaping Belsomra: Application of Experimental and Theoretical Methods for Driving Synthetic Designs“.
  • Dr Ole Juul Andersen (Carlsberg Fellow, SBCB, Department of Biochemistry, University of Oxford):Using GPUs with Molecular Dynamics codes: optimizing usage from a user perspective“.

Lightning Talks

Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:

  • an overview of computational chemistry in your research;
  • a (live!) demonstration of some software that you are developing or using; or
  • a summary of a computational chemistry paper, method, programming language, or tool that you’ve seen recently.

Refreshments will be provided, including beer.

We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.

About CCK

Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.

We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.

In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.

If you’re interested in giving a talk, here are some possible topics:

  • Software development (e.g.: Python, C, C++, CUDA, shell, Matlab);
  • Optimizing force field parameters & EVB models;
  • Cheminformatics (e.g.: RDKit);
  • X-ray and NMR crystallography, including small molecule and macromolecular;
  • Protein & RNA modeling, including Molecular Dynamics;
  • Virtual screening and Docking;
  • Machine Learning;
  • Quantum Methods, including DFT.

Bring your laptops, by the way, if you have something you’d like to show!


Want to speak? Ideas for speakers?

* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *

Please pass this message on to friends, colleagues, and students who may be interested too!

The main CCK web site is:
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…

—Garrett, Richard, Phil and Rob

[email protected]
[email protected]
[email protected]

Job: XChem Software Engineer, Diamond Light Source

(From: Frank von Delft, DLS & SGC):

We are recruiting a software engineer (or scientific programmer, or geek-minded scientist, or scientifically-minded geek) to help us get a lot better at designing compounds from hits from crystallographic fragment screening.

The post is linked to the XChem facility at Diamond’s beamline I04-1, set up in partnership with the SGC-Oxford, which is now routinely hosting users every week, allowing them to find convincing fragment hits with a few days’ worth of experiments. In 2017, over 30 users measured over 35,000 crystals in academic and industrial XChem experiments.

To confront the next bottleneck, namely converting low potency fragments into high-potency compounds, we are setting up a suite of easily accessible computational tools that streamline the obvious yet surprisingly fiddly analyses by which to identify the most sensible follow-up compounds that are easy to make or procure.

The (initially) two-year post will, in a team of three and depending on interests, build infrastructure, harden existing algorithms or help evolve new ones, do web interface design, or any combination of the above.

The project is seeding a nascent effort, for now aspirationally code-named CCP-CMC (CompMedChem,, to bring the awesome collaborative ethos of CCP4 and other MX tools to computational medicinal chemistry.

Recruitment details are here:

Deadline is Monday, 29 January, 2018 (it’s wrong in the link).

Prof Frank von Delft

[email protected]

Principal Beamline Scientist: I04-1
Diamond Light Source
+44 1235 778997 (office: M,T,T)
+44 7471 026103 (mobile)

Principal Investigator: Protein Crystallography
Structural Genomics Consortium
Oxford University
+44 1865 617583 (office: W,F)