85 citations · 440 across the 18 of their papers we have counts for
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q-bio.BM2023★ 22 cited
Selecting Features for Markov Modeling: A Case Study on HP35
Daniel Nagel, Sofia Sartore, Gerhard Stock
Markov state models represent a popular means to interpret molecular dynamics trajectories in terms of memoryless transitions between metastable conformational states. To provide a…
q-bio.BM2022★ 50 cited
Correlation-based feature selection to identify functional dynamics in proteins
Georg Diez, Daniel Nagel, Gerhard Stock
To interpret molecular dynamics simulations of biomolecular systems, systematic dimensionality reduction methods are commonly employed. Among others, this includes principal compon…
q-bio.BM2019★ 57 cited
Principal component analysis of nonequilibrium molecular dynamics simulations
Matthias Post, Steffen Wolf, Gerhard Stock
Principal component analysis (PCA) represents a standard approach to identify collective variables , which can be used to construct the free energy land…