1.1k citations · 1.6k across the 8 of their papers we have counts for
9 papers
Identification of kinetic order parameters for non-equilibrium dynamics
Fabian Paul, Hao Wu, Maximilian Vossel +2
A popular approach to analyze the dynamics of high-dimensional many-body systems, such as macromolecules, is to project the trajectories onto a space of slowly-varying collective v…
The mechanism of RNA base fraying: molecular dynamics simulations analyzed with core-set Markov state models
Giovanni Pinamonti, Fabian Paul, Frank Noé +2
The process of RNA base fraying (i.e. the transient opening of the termini of a helix) is involved in many aspects of RNA dynamics. We here use molecular dynamics simulations and M…
Variational Selection of Features for Molecular Kinetics
Martin K. Scherer, Brooke E. Husic, Moritz Hoffmann +3
The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variationa…
Predicting the kinetics of RNA oligonucleotides using Markov state models
Giovanni Pinamonti, Jianbo Zhao, David E. Condon +4
Nowadays different experimental techniques, such as single molecule or relaxation experiments, can provide dynamic properties of biomolecular systems, but the amount of detail obta…
Variational Koopman models: slow collective variables and molecular kinetics from short off-equilibrium simulations
Hao Wu, Feliks Nüske, Fabian Paul +3
Markov state models (MSMs) and Master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of…
How to distinguish conformational selection and induced fit based on chemical relaxation rates
Fabian Paul, Thomas R. Weikl
Protein binding often involves conformational changes. Important questions are whether a conformational change occurs prior to a binding event ('conformational selection') or after…
Estimation and uncertainty of reversible Markov models
Benjamin Trendelkamp-Schroer, Hao Wu, Fabian Paul +1
Reversibility is a key concept in Markov models and Master-equation models of molecular kinetics. The analysis and interpretation of the transition matrix encoding the kinetic prop…
Conformational selection in protein binding and function
Thomas R. Weikl, Fabian Paul
Protein binding and function often involves conformational changes. Advanced NMR experiments indicate that these conformational changes can occur in the absence of ligand molecules…
Identification of slow molecular order parameters for Markov model construction
Guillermo Perez-Hernandez, Fabian Paul, Toni Giorgino +2
A goal in the kinetic characterization of a macromolecular system is the description of its slow relaxation processes, involving (i) identification of the structural changes involv…