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@ARTICLE{Olubiyi:823865,
      author       = {Olubiyi, Olujide and Strodel, Birgit},
      title        = {{T}opology and parameter data of thirteen non-natural amino
                      acids for molecular simulations with {CHARMM}22},
      journal      = {Data in Brief},
      volume       = {9},
      issn         = {2352-3409},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2016-06505},
      pages        = {642 - 647},
      year         = {2016},
      abstract     = {In this article we provide a data package containing the
                      topology files and parameters compatible with the CHARMM22
                      force field for thirteen non-natural amino acids. The force
                      field parameters were derived based on quantum mechanical
                      (QM) calculations involving geometry optimization and
                      potential energy surface scanning at the HF 6-31G(d) and HF
                      6-311G(d,p) levels of theory. The resulting energy data
                      points were fitted to mathematical functions representing
                      each component of the CHARMM22 force field. Further
                      fine-tuning of the parameters utilized molecular mechanics
                      energies, which were iteratively calculated and compared to
                      the corresponding QM values until the latter were
                      satisfactorily reproduced. The final force field data were
                      validated with molecular dynamics simulations in explicit
                      solvent conditions.},
      cin          = {ICS-6},
      ddc          = {570},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {553 - Physical Basis of Diseases (POF3-553)},
      pid          = {G:(DE-HGF)POF3-553},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:27766295},
      UT           = {WOS:000453170500104},
      doi          = {10.1016/j.dib.2016.09.051},
      url          = {https://juser.fz-juelich.de/record/823865},
}