Learning a new Skill: Computational Chemistry

With the recent awards of the 2024 Nobel Prizes in Physics for machine learning through neural networks and in Chemistry for computational protein design and structure prediction, it is apparent that modern physical science depends deeply on computer-aided calculations to provide insights about the world.  In 2024, it is far easier than it has ever been for citizen-scientists to explore computational tools and even make significant discoveries. Personally, the pandemic lockdown period represented an opportunity to start learning how to perform quantum mechanical calculations to provide insight into my research group’s work. Another benefit was to provide enrichment to Second Life talks through the scientifically-accurate mesh-objects and animations calculation makes possible.  There are a lot of rabbit holes that one can go down in trying to set up a system, and I’ll share my journey from performing some modest calculations to starting to use a computational cluster. 

by Mike Shaw, PhD

https://www.siue.edu/arts-and-sciences/chemistry/faculty-staff/shaw.shtml