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@ARTICLE{Petrovi:858920,
      author       = {Petrović, Dušan and Bokel, Ansgar and Allan, Matthew and
                      Urlacher, Vlada B. and Strodel, Birgit},
      title        = {{S}imulation-{G}uided {D}esign of {C}ytochrome {P}450 for
                      {C}hemo- and {R}egioselective {M}acrocyclic {O}xidation},
      journal      = {Journal of chemical information and modeling},
      volume       = {58},
      number       = {4},
      issn         = {1549-960X},
      address      = {Washington, DC},
      publisher    = {American Chemical Society64160},
      reportid     = {FZJ-2018-07756},
      pages        = {848 - 858},
      year         = {2018},
      abstract     = {Engineering high chemo-, regio-, and stereoselectivity is a
                      prerequisite for enzyme usage in organic synthesis.
                      Cytochromes P450 can oxidize a broad range of substrates,
                      including macrocycles, which are becoming popular scaffolds
                      for therapeutic agents. However, a large conformational
                      space explored by macrocycles not only reduces the
                      selectivity of oxidation but also impairs computational
                      enzyme design strategies based on docking and molecular
                      dynamics (MD) simulations. We present a novel design
                      workflow that uses enhanced-sampling Hamiltonian replica
                      exchange (HREX) MD and focuses on quantifying the substrate
                      binding for suggesting the mutations to be made. This
                      computational approach is applied to P450 BM3 with the aim
                      to shift regioselectively toward one of the numerous
                      possible positions during β-cembrenediol oxidation. The
                      predictions are experimentally tested and the resulting
                      product distributions validate our design strategy, as
                      single mutations led up to 5-fold regioselectivity
                      increases. We thus conclude that the HREX-MD-based workflow
                      is a promising tool for the identification of positions for
                      mutagenesis aiming at P450 enzymes with improved
                      regioselectivity.},
      cin          = {ICS-6 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-6-20110106 / $I:(DE-82)080012_20140620$},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551) /
                      Computational Enzyme Design $(jics69_20151101)$},
      pid          = {G:(DE-HGF)POF3-551 / $G:(DE-Juel1)jics69_20151101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29522682},
      UT           = {WOS:000431088000009},
      doi          = {10.1021/acs.jcim.8b00043},
      url          = {https://juser.fz-juelich.de/record/858920},
}