Teaching
Edinburgh University, School of Chemistry
In the School of Chemistry at Edinburgh University I currently teach on two modules:
- Chemical Thermodynamics as part of Chemistry 1A (since 2021)
- Data-Driven Chemistry (since 2020)
Watch this space for material for the above two courses.
SUPA
As part of the Scottish Universities Physics Alliance (SUPA), I have been giving an introductory course on molecular mechanics. The lectures slides can be found here:
CCPBioSim Workshops
CCPBioSim is a molecular modelling consortium in the UK that among other things also provides training for PhD students in molecular modelling.
2022
In 2022 I co-designed and taught on a 2-day MGMS sponsored workshop on MDAnalysis and an introduction to Machine Learning that was hosted at the University of Edinburgh directly after the 8th Annual CCPBioSim Conference
Lecture slides are available here:
The practical workshop material can be found on GitHub:
2019
In 2019 I ran an introductory workshop on alchemical free energy calculations using BioSimSpace and Markov Modelling with pyEmmma.
Slides are available here:
The practical workshop material can be found on GitHub:
Software Carpentries
If you are interested in getting started with Python, Bash, and git, checkout the Software Carpentries resource. Here is a list of Carpentries events I organised in Edinburgh:
- UK Acoustics Network – Mar 2021
- Data Carpentry – Apr 2020
- Software Carpentry – Jan 2020
- Python for Chemists – Sep 2019
- Sofware Carpentry – Sep 2019
Tutorials and Best Practices
Introduction to best practices in molecular simulations
Getting started with molecular simulations can be difficult, these best practices are a good starting point:
Markov State Models
If you want to learn more about Markov State models the pyEmma tutorial are a good starting point:
