49 citations · 157 across the 11 of their papers we have counts for
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Girsanov reweighting for simulations of underdamped Langevin dynamics. Theory
Stefanie Kieninger, Simon Ghysbrecht, Bettina G. Keller
The critical step in a molecular process is often a rare-event and has to be simulated by an enhanced sampling protocol. Recovering accurate dynamical estimates from such biased si…
Force field optimization by imposing kinetic constraints with path reweighting
P. G. Bolhuis, Z. F. Brotzakis, B. G. Keller
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties…
Girsanov reweighting for path ensembles and Markov state models
Luca Donati, Carsten Hartmann, Bettina G. Keller
The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules.We present…