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@INPROCEEDINGS{Zimmermann:1050138,
      author       = {Zimmermann, Olav and Meinke, Jan and Mohanty, Sandipan},
      title        = {{A}ll-{A}tom {MCMC} {S}imulation of {P}rotein {F}olding
                      with {P}ro{FAS}i},
      reportid     = {FZJ-2025-05842},
      year         = {2025},
      abstract     = {We will introduce ProFASi, a versatile open source software
                      for simulation of biomolecular structure formation such as
                      protein folding or peptide aggregation. An all-atom
                      representation of the protein molecules with implicit
                      solvent is used in ProFASi. The software features efficient
                      implementations of several Monte Carlo methods that update
                      the torsional degrees of freedom, as well as global
                      translation and rotation of individual molecules. ProFASi
                      has been used to perform unbiased simulations of protein
                      folding of several small molecules including the designed 92
                      aa protein Top7 as well as simulation of peptide aggregation
                      up to 512 hexapeptides. Several use cases and options for
                      plugin development are presented.},
      month         = {Mar},
      date          = {2025-03-07},
      organization  = {Workshop on Computer Simulation and
                       Theory of Macromolecules, Hünfeld
                       (Germany), 7 Mar 2025 - 8 Mar 2025},
      subtyp        = {Outreach},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)24},
      doi          = {10.34734/FZJ-2025-05842},
      url          = {https://juser.fz-juelich.de/record/1050138},
}