2 citations · 2 across the 6 of their papers we have counts for
7 papers
LiveCoMS Roundtable: Discussing Markov state models after two decades of development v1.0
Daniel M. Zuckerman, Gregory R. Bowman, Amedeo Caflisch +14
Markov state models (MSMs) play a central role in the analysis of molecular dynamics (MD) simulations for biomolecules, and MSM methodologies have been under continual development…
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…
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…
Allosteric communication mediated by protein contact clusters: A dynamical model
Ahmed A. A. I. Ali, Emanuel Dorbath, Gerhard Stock
Allostery refers to the puzzling phenomenon of long-range communication between distant sites in proteins. Despite its importance in biomolecular regulation and signal transduction…