% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Peter:888465,
      author       = {Peter, Emanuel K. and Shea, Joan-Emma and Schug, Alexander},
      title        = {{CORE}-{MD}, a path correlated molecular dynamics
                      simulation method},
      journal      = {The journal of chemical physics},
      volume       = {153},
      number       = {8},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2020-04933},
      pages        = {084114 -},
      year         = {2020},
      abstract     = {We present an enhanced Molecular Dynamics (MD) simulation
                      method, which is free from the requirement of a priori
                      structural information of the system. The technique is
                      capable of folding proteins with very low computational
                      effort and requires only an energy parameter. The path
                      correlated MD (CORE-MD) method uses the autocorrelation of
                      the path integral over the reduced action and propagates the
                      system along the history dependent path correlation. We
                      validate the new technique in simulations of the
                      conformational landscapes of dialanine and the TrpCage
                      mini-peptide. We find that the novel method accelerates the
                      sampling by three orders of magnitude and observe
                      convergence of the conformational sampling in both cases. We
                      conclude that the new method is broadly applicable for the
                      enhanced sampling in MD simulations. The CORE-MD algorithm
                      reaches a high accuracy compared with long time equilibrium
                      MD simulations.},
      cin          = {JSC / NIC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)NIC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Forschergruppe Schug $(hkf6_20200501)$},
      pid          = {G:(DE-HGF)POF3-511 / $G:(DE-Juel1)hkf6_20200501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {32872878},
      UT           = {WOS:000566895600003},
      doi          = {10.1063/5.0015398},
      url          = {https://juser.fz-juelich.de/record/888465},
}