$\pi$-Girsanov: A Generalized Method to Construct Markov State Models from Non-Equilibrium and Multiensemble Biased Simulations

Mingyuan Zhang, Yong Wang, Bettina G. Keller +1

We introduce $\pi$-Girsanov, a new method for constructing Markov state models from biased enhanced-sampling molecular dynamics simulations based on Girsanov reweighting. The key ide…