Replica exchange molecular dynamics simulations of reversible folding

@inproceedings{Rao2003ReplicaEM,
  title={Replica exchange molecular dynamics simulations of reversible folding},
  author={Francesco Rao and Amedeo Caflischa},
  year={2003}
}
The replica exchange molecular dynamics ~REMD! approach is applied to a 20-residue three-stranded antiparallel b-sheet peptide. At physiologically relevant temperature REMD samples conformational space much more efficiently than constant temperature molecular dynamics ~MD! and allows reversible folding~312 folding events during a total simulation time of 32 ms!. The energetic and structural properties during the folding process are similar in REMD and conventional MD at the temperature values… CONTINUE READING
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