Research
My research focuses primarily on
- Enhanced sampling of molecular dynamics (MD) and weighted ensemble (WE) simulations
- Markov analysis of MD simulation data
In addition to being a core maintainer on the WESTPA project, I maintain two main libraries:
Markov State Modeling for Weighted Ensemble (msm_we)
msm_we is a toolkit for Markov state modeling of weighted ensemble data generated with the WESTPA simulation framework.
Synthetic Dynamics (SynD)
SynD is a Python package providing a generic interface for generating simulated data with synthetic dynamics.
Synthetic dynamics enables generation of data with highly complex dynamics and exactly solvable references.