1 citations · 2 across the 4 of their papers we have counts for
4 papers
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…
Topological analysis reveals multiple pathways in molecular dynamics
Luca Donati, Surahit Chewle, Dominik St. Pierre +2
Molecular Dynamics simulations are essential tools for understanding the dynamic behavior of biomolecules, yet extracting meaningful molecular pathways from these simulations remai…
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…
Analyzing Raman Spectral Data without Separability Assumption
Konstantin Fackeldey, Jonas Röhm, Amir Niknejad +2
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for th…