Ligand diffusion in proteins via enhanced sampling in molecular dynamics.

@article{Rydzewski2017LigandDI,
  title={Ligand diffusion in proteins via enhanced sampling in molecular dynamics.},
  author={Jakub Rydzewski and Wieslaw Nowak},
  journal={Physics of life reviews},
  year={2017},
  volume={22-23},
  pages={
          58-74
        }
}
Computational simulations in biophysics describe the dynamics and functions of biological macromolecules at the atomic level. Among motions particularly important for life are the transport processes in heterogeneous media. The process of ligand diffusion inside proteins is an example of a complex rare event that can be modeled using molecular dynamics simulations. The study of physical interactions between a ligand and its biological target is of paramount importance for the design of novel… CONTINUE READING
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