2 citations · 2 across the 6 of their papers we have counts for
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Contact cluster modeling of allosteric communication in PDZ domains
Emanuel Dorbath, Fabian Rudolf, Adnan Gulzar +1
Allostery, the intriguing phenomenon of long-range communication between distant sites in proteins, plays a central role in biomolecular regulation and signal transduction. While i…
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…