178 citations · 271 across the 4 of their papers we have counts for
5 papers
All reweighted paths lead to Rome: Unification of reweighting schemes for stratified path sampling
Peter G. Bolhuis, Rik S. Breebaart, Gianmarco Lazzeri +3
Path sampling-based stratification algorithms such as Transition Interface Sampling (TIS) enable the evaluation of kinetic rate constants and mechanisms of complex molecular rare e…
Markov State Models from short non-Equilibrium Simulations - Analysis and Correction of Estimation Bias
Feliks Nüske, Hao Wu, Jan-Hendrik Prinz +3
Many state of the art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data fro…
Projected and Hidden Markov Models for calculating kinetics and metastable states of complex molecules
Frank Noe, Hao Wu, Jan-Hendrik Prinz +1
Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental…
Spectral rate theory for projected two-state kinetics
Jan-Hendrik Prinz, John D. Chodera, Frank Noe
Classical rate theories often fail in cases where the observable(s) or order parameter(s) used are poor reaction coordinates or the observed signal is deteriorated by noise, such t…
A robust approach to estimating rates from time-correlation functions
John D. Chodera, Phillip J. Elms, William C. Swope +5
While seemingly straightforward in principle, the reliable estimation of rate constants is seldom easy in practice. Numerous issues, such as the complication of poor reaction coord…