33 citations · 86 across the 7 of their papers we have counts for
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physics.chem-ph2021★ 22 cited
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…
physics.chem-ph2017★ 33 cited
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…