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@ARTICLE{Klenin:16597,
      author       = {Klenin, K. and Strodel, B. and Wales, D.J. and Wenzel, W.},
      title        = {{M}odelling {P}roteins: {C}onformational {S}ampling and
                      {R}econstruction of {F}olding {K}inetics},
      journal      = {Biochimica et biophysica acta / Proteins and proteomics},
      volume       = {1814},
      issn         = {1570-9639},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PreJuSER-16597},
      pages        = {977 - 1000},
      year         = {2011},
      note         = {KK and WW acknowledge the support from the DFG Center for
                      Functional Nanostructures (C5.1) and the Landesstiftung
                      Baden-Wurttemberg (Biomaterials program and HPC program).},
      abstract     = {In the last decades biomolecular simulation has made
                      tremendous inroads to help elucidate biomolecular processes
                      in-silico. Despite enormous advances in molecular dynamics
                      techniques and the available computational power, many
                      problems involve long time scales and large-scale molecular
                      rearrangements that are still difficult to sample
                      adequately. In this review we therefore summarise recent
                      efforts to fundamentally improve this situation by
                      decoupling the sampling of the energy landscape from the
                      description of the kinetics of the process. Recent years
                      have seen the emergence of many advanced sampling
                      techniques, which permit efficient characterisation of the
                      relevant family of molecular conformations by dispensing
                      with the details of the short-term kinetics of the process.
                      Because these methods generate thermodynamic information at
                      best, they must be complemented by techniques to reconstruct
                      the kinetics of the process using the ensemble of relevant
                      conformations. Here we review recent advances for both types
                      of methods and discuss their perspectives to permit
                      efficient and accurate modelling of large-scale
                      conformational changes in biomolecules. This article is part
                      of a Special Issue entitled: Protein Dynamics: Experimental
                      and Computational Approaches.},
      keywords     = {Algorithms / Evolution, Molecular / Kinetics / Models,
                      Molecular / Monte Carlo Method / Protein Conformation /
                      Protein Folding / Proteins: chemistry / Proteins (NLM
                      Chemicals) / J (WoSType)},
      cin          = {ICS-6},
      ddc          = {570},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {Funktion und Dysfunktion des Nervensystems / BioSoft:
                      Makromolekulare Systeme und biologische
                      Informationsverarbeitung},
      pid          = {G:(DE-Juel1)FUEK409 / G:(DE-Juel1)FUEK505},
      shelfmark    = {Biochemistry $\&$ Molecular Biology / Biophysics},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20851219},
      UT           = {WOS:000292350200007},
      doi          = {10.1016/j.bbapap.2010.09.006},
      url          = {https://juser.fz-juelich.de/record/16597},
}