Finding multiple reaction pathways of ligand unbinding.

@article{Rydzewski2019FindingMR,
  title={Finding multiple reaction pathways of ligand unbinding.},
  author={Jakub Rydzewski and Omar Valsson},
  journal={The Journal of chemical physics},
  year={2019},
  volume={150 22},
  pages={
          221101
        }
}
  • Jakub Rydzewski, Omar Valsson
  • Published 2019
  • Chemistry, Medicine, Physics
  • The Journal of chemical physics
  • Searching for reaction pathways describing rare events in large systems presents a long-standing challenge in chemistry and physics. Incorrectly computed reaction pathways result in the degeneracy of microscopic configurations and inability to sample hidden energy barriers. To this aim, we present a general enhanced sampling method to find multiple diverse reaction pathways of ligand unbinding through nonconvex optimization of a loss function describing ligand-protein interactions. The method… CONTINUE READING

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