2 citations · 2 across the 6 of their papers we have counts for
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Local molecular motions encode time-resolved infrared spectra of proteins
Emanuel Dorbath, Peter Hamm, Gerhard Stock
Time-resolved infrared spectroscopy probes protein dynamics over timescales spanning more than ten orders of magnitude, yet the molecular motions underlying the observed kinetic si…
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…
Markov-type state models to describe non-Markovian dynamics
Sofia Sartore, Franziska Teichmann, Gerhard Stock
When clustering molecular dynamics (MD) trajectories into a few metastable conformational states, the Markov state models (MSMs) assumption of timescale separation between fast int…