4 citations · 11 across the 11 of their papers we have counts for
3 papers · 1 filter
Revealing the Atomistic Mechanism of Rare Events in Molecular Dynamics
Jakob J. Kresse, Alexander Sikorski, Marcus Weber
Interpretable reaction coordinates are essential for understanding rare conformational transitions in molecular dynamics. The Atomistic Mechanism Of Rare Events in Molecular Dynami…
Capturing the Macroscopic Behaviour of Molecular Dynamics with Membership Functions
Alexander Sikorski, Robert Julian Rabben, Surahit Chewle +1
Markov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations…
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…