19 citations · 20 across the 4 of their papers we have counts for
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Grid-based state space exploration for molecular binding
Hana Zupan, Frederick Heinz, Bettina G. Keller
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interac…
Markov models from the Square Root Approximation of the Fokker-Planck equation: calculating the grid-dependent flux
Luca Donati, Marcus Weber, Bettina G. Keller
Molecular dynamics are extremely complex, yet understanding the slow components of their dynamics is essential to understanding their macroscopic properties. To achieve this, one m…
Path probability ratios for Langevin dynamics -- exact and approximate
Stefanie Kieninger, Bettina G. Keller
Path reweighting is a principally exact method to estimate dynamic properties from biased simulations - provided that the path probability ratio matches the stochastic integrator u…
Dynamical reweighting methods for Markov models
Stefanie Kieninger, Luca Donati, Bettina G. Keller
Markov State Models (MSM) are widely used to elucidate dynamic properties of molecular systems from unbiased Molecular Dynamics (MD). However, the implementation of reweighting sch…