Comp Chem Kitchen is a regular get together for molecular geeks and hackers: people using and developing computational methods to tackle problems in chemistry, biochemistry and drug discovery. We will focus on cheminformatics, computational chemistry, and molecular modelling, but will also include to neighboring areas in materials and bioinformatics.


We’re keen to encourage people involved with 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.


We also invite speakers from industry and non-profits from time to time, and occasionally provide or organize software demos and tutorials. Here are some of the topics:

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


If you have ideas for speakers, or would like to give a talk, let us know.

Abbot's Kitchen, Oxford, Watercolor, Detailed, 512x683
In the spirit of the name, (most of) our meetings will be held in the Abbott’s Kitchen. Wikipedia says:

The Abbot’s Kitchen in Oxford, England is an early chemistry laboratory based on the Abbot’s Kitchen at Glastonbury Abbey, a mediaeval 14th-century octagonal building that served as the kitchen at the abbey.[1]

Chemistry was first recognized as a separate discipline at Oxford University with the construction of this laboratory, attached to the Oxford University Museum of Natural History, and opening in 1860.[2] The laboratory is a stone-built structure to the right of the museum, built in the Victorian Gothic style. The building was one of the first ever purpose-built chemical laboratories anywhere and was extended in 1878.

We also occasionally hold meetings in the Seminar Room in the Department of Biochemistry, in the Wolfson seminar room of the Chemistry Research Laboratory on South Parks Road, or in the spiffy new computer lab in the Department of Statistics, now in 24-29 St Giles’, depending on the needs of the event.