Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

I announce a new publication involving the development of new COVID-19 medicines.

Lennard Jones Potential

The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.

Some Mid-Pandemic Thoughts on Running

A year into the COVID-19 pandemic, I describe my new hobby of running, and why it is so much fun in Japan.

BigDFT Tutorials

I present a new set of tutorials for the BigDFT software.

BigDFT Webinar

On November twelfth, we will be hosting a webinar about the BigDFT code entitled The Flexibilities of Wavelets for Electronic Structure Calculations in Large Systems.