49 citations · 137 across the 12 of their papers we have counts for
3 papers · 1 filter
Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
Simon Ghysbrecht, Luca Donati, Bettina G. Keller
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transit…
Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies
Alexander Sikorski, Amir Niknejad, Marcus Weber +1
Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done…
Efficient Estimation of Transition Rates as Functions of pH
Luca Donati, Marcus Weber
Extracting the kinetic properties of a system whose dynamics depend on the pH of the environment with which it exchanges energy and atoms requires sampling the Grand Canonical Ense…