267 citations · 1.2k across the 51 of their papers we have counts for
4 papers · 1 filter
The Kramers turnover in terms of a macro-state projection on phase space
Luca Donati, Christof Schutte, Marcus Weber
We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern mach…
Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics
Mauricio J. del Razo, Manuel Dibak, Christof Schütte +1
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reacti…
MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations
Manuel Dibak, Mauricio J. del Razo, David De Sancho +2
Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throug…
Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation
Han Wang, Christof Schütte, Giovanni Ciccotti +1
In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the cas…