163 Enhanced sampling of peptides and proteins with a new biasing replica exchange method

@article{Ostermeir2013163ES,
  title={163 Enhanced sampling of peptides and proteins with a new biasing replica exchange method},
  author={Katja Ostermeir and M. Zacharias},
  journal={Journal of Biomolecular Structure and Dynamics},
  year={2013},
  volume={31},
  pages={106 - 106}
}
  • Katja Ostermeir, M. Zacharias
  • Published 2013
  • Chemistry
  • Journal of Biomolecular Structure and Dynamics
  • Classical MD simulations (cMD) are limited by the sampling of relevant states of the peptides. Replica exchange (REMD) methods aim to search the conformational space of proteins more efficiently (reviewed in Ostermeir & Zacharias, 2013). We have developed a Hamiltonian REMD method that takes advantage of an intrinsic property of proteins, the specific Φ ϕ dihedral angle combinations along the polymer backbone. By employing a coupled two-dimensional biasing potential the energy barriers along… CONTINUE READING
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