The next Comp Chem Kitchen for computational chemists, cheminformaticians, and molecular modelers will be on Thursday January 12th, 2017, at 5.00 pm in the Abbot’s Kitchen in the Inorganic Chemistry Laboratory. Our main speaker will be: Dr Russell Viner from Syngenta, UK, on Structure-Based Design of a Novel Class of Herbicidal HPPD Inhibitors. You can register here.
Refreshments will be provided.
We will also have a lightning talk:
- Anthony Bradley (Chemistry / DLS) MMTF: Faster access to protein structure data from the PDB
Please get in touch to volunteer (or nominate) anyone (students, postdocs, professionals, PIs, Emeritus Professors) to give a “lightning talk” of up to 5 minutes. 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
- a summary of a computational chemistry paper, method, or tool that you’ve seen recently
See previous CCK announcements for examples. Contact Garrett M. Morris, Richard Cooper, Phil Biggin or Rob Paton to volunteer.
Announcement forwarded on behalf of Prof. Jotun Hein <email@example.com>, Chair of Bioinformatics, Department of Statistics:
Mathematical Chemistry and ChemoInformatics
Would you like an introduction to mathematical chemistry based on the material from a recent book? Then you may want to come to the talk Monday 7th November 2-4 PM in IT Teaching Room, Department of Statistics.
The talk is given by Jotun Hein and William Kurdahl from the science book discussion club.
The book covers the combinatorics of molecules (especially Polya-Counting), their embedding in 3D Euclidian Space, Chirality, Stereoisomers and a series of application using the program MOLGEN. We are motived to study this book since William is working on models of origin life involving small molecules, but it is obvious that the field could be a rich source of statistical problems to work on.
The slides can be found here: http://preview.tinyurl.com/MoleculeCombinatorics
Greg Landrum’s RDKit workshop today at CCK-5.1 was excellent: some of the Jupyter notebooks he demoed or used as slides are already available:
There are tutorials too.