TL;DR: The 2nd of our new series of meetings for computational chemists, cheminformaticians, and molecular modelers is on June 14, 2016, at 5 pm in the Abbot’s Kitchen, Inorganic Chemistry Laboratory, South Parks Road, Oxford.


Dear Friends and Colleagues,

Please join us at the second "Comp Chem Kitchen", CCK-2, which will be at 5 pm in the Abbot's Kitchen on Tuesday of 8th Week of Trinity (June 14th, 2016):

CCK-2

Our second meeting, CCK-2, will again be held in the Abbot’s Kitchen in the Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, at 5 pm on Tuesday, June 14th, 2016 (8th Week of Trinity).

Refreshments will be provided, including beer. (We would like to thank Prof. Phil Biggin and the MRC Proximity to Discovery Fund for supporting this—and retrospectively, our first—meeting.)

We will have talks from:

• Mike Bodkin (Vice President, Research Informatics, Evotec), "Chemical space and how to warp drive discovery".
• Jonathan Yates (Department of Materials, University of Oxford), Lightning talk, "A brief introduction to the Collaborative Computational Project for NMR Crystallography (CCP-NC)".
  
• Jonny Brooks-Bartlett (Elspeth Garman Group, Department of Biochemistry); Lightning talk: "The Julia Programming Language".
• Fernanda Duarte (Rob Paton Group, Department of Chemistry, University of Oxford): Lightning talk: "Exploring biochemical systems using the Empirical Valence Bond (EVB) approach".
  
• Matteo Degiacomi (Justin Benesch Group, Department of Chemistry, University of Oxford): Lightning talk: "The Python package BiobOx: a collection of data structures, tools and methods for biomolecular modelling" BiobOx is used for manipulation, measurement, analysis and assembly of atomistic and super coarse-grain structures as well as EM maps.

Upcoming CCKs

CCK-3

Our third meeting, CCK-3, on Tuesday, July 12th, 2016, will be a little different: it will be a two-parter:

• CCK-3.1: CSD Python API Workshop and Hackathon, (Andrew Maloney & Pete Wood, CCDC), will be held in the IT Teaching Laboratory (LG.02) of the Department of Statistics, 24-29 St Giles', Oxford, OX1 3LB, at 1:30-3:30 pm;
  Register for CCK-3.1.
  
• CCK-3.2: talks and beer, will again be held in he Abbot’s Kitchen in the Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, at 5.00 - 6:00 pm; Andrew G. P. Maloney & Peter Wood: "Harnessing the power of the Cambridge Structural Database in your own way: the CSD Python API".
  Register for CCK-3.2.
  

Refreshments will be provided, including beer. (Thanks to Prof. Phil Biggin and the MRC Proximity to Discovery Fund for supporting CCK.)

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 will principally focus on cheminformatics, computational chemistry, and molecular modelling, and may overlap 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 talking, 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: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen

See you soon! We’re looking forward to seeing and and hearing about the diverse range of computational molecular science that you’re cooking up...

—Garrett, Richard, and Rob

garrett.morris@stats.ox.ac.uk
richard.cooper@chem.ox.ac.uk
robert.paton@chem.ox.ac.uk