Molecular Dynamics Simulations using Temperature Enhanced Essential dynamics Replica EXchange ( TEE-REX )

@inproceedings{Kubitzki2007MolecularDS,
  title={Molecular Dynamics Simulations using Temperature Enhanced Essential dynamics Replica EXchange ( TEE-REX )},
  author={Marcus B. Kubitzki and Bert L. de Groot},
  year={2007}
}
Todays standard molecular dynamics (MD) simulations of moderately sized biomolecular systems at full atomic resolution are typically limited to the nanosecond timescale and therefore suffer from limited conformational sampling. Efficient ensemble-preserving algorithms like replica exchange (REX) may alleviate this problem somewhat but are still… CONTINUE READING