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;
Quantum Methods, including DFT.
If you have ideas for speakers, or would like to give a talk, let us know.