50 citations · 75 across the 4 of their papers we have counts for
4 papers
Lost in Projection? Gaussian Filtering Recovers Hidden Conformational States
Sofia Sartore, Daniel Nagel, Georg Diez +1
To interpret molecular dynamics (MD) simulations, it is common practice to reduce the dimensionality of the molecular coordinates to a low-dimensional collective variable . Proj…
Recovering Hidden Degrees of Freedom Using Gaussian Processes
Georg Diez, Nele Dethloff, Gerhard Stock
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods suc…
Accurate estimation of the normalized mutual information of multidimensional data
Daniel Nagel, Georg Diez, Gerhard Stock
While the linear Pearson correlation coefficient represents a well-established normalized measure to quantify the interrelation of two stochastic variables and , it fails fo…
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…