Presentation at Silicon Therapeutics

I was lucky enough to be able to present my work this week at Silicon Therapeutics, thanks for having me!

I've made the slides available in this repository on gitlab at this location as a PDF.

Presentation roughly covers these topics:

  • Kinetics oriented drug design
  • Description of the Weighted Ensemble (WE) class of enhanced sampling algorithms
  • Motivation and design of the wepy framework for performing and analyzing WE simulations as well as prototyping new methods.
  • Results for my PhD research into ligand unbinding transition state structure for clinically relevant target soluble epoxide hydrolase.


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