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physics.chem-ph2026
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization
Kai Töpfer, Gianmarco Lazzeri, Vittoria Ossanna +4
The thermal cis-trans isomerization around the C=C double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bendin…
physics.bio-ph2026
-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 -Girsanov, a new method for constructing Markov state models from biased enhanced-sampling molecular dynamics simulations based on Girsanov reweighting. The key ide…
cond-mat.stat-mech2026
Internal Trajectories and Observation Effects in Langevin Splitting Schemes
Bettina G. Keller
Langevin integrators based on operator splitting are widely used in molecular dynamics. This work examines Langevin splitting schemes from the perspective of their internal traject…