Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics.

@article{delRazo2021MultiscaleMK,
  title={Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics.},
  author={Mauricio J. del Razo and Manuel Dibak and Christof Sch{\"u}tte and Frank No'e},
  journal={The Journal of chemical physics},
  year={2021},
  volume={155 12},
  pages={
          124109
        }
}
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 reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD lacks a mathematical framework to derive coupling schemes, is limited to isotropic ligands in a single conformational state, and lacks multiparticle extensions. In this work, we address these needs by developing a general MSM/RD framework by coarse-graining… 
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