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@INBOOK{Dreyer:823811,
      author       = {Dreyer, Jens and Brancato, Giuseppe and Ippoliti, Emiliano
                      and Genna, Vito and De Vivo, Marco and Carloni, Paolo and
                      Rothlisberger, Ursula},
      title        = {{C}hapter 9. {F}irst {P}rinciples {M}ethods in {B}iology:
                      {F}rom {C}ontinuum {M}odels to {H}ybrid {A}b initio
                      {Q}uantum {M}echanics/{M}olecular {M}echanics},
      address      = {Cambridge},
      publisher    = {Royal Society of Chemistry},
      reportid     = {FZJ-2016-06452},
      pages        = {294-339},
      year         = {2016},
      comment      = {Simulating Enzyme Reactivity / Tunon, Inaki (Editor) ;
                      Cambridge : Royal Society of Chemistry, 2016, ; ISBN: ;
                      doi:10.1039/9781782626831},
      booktitle     = {Simulating Enzyme Reactivity / Tunon,
                       Inaki (Editor) ; Cambridge : Royal
                       Society of Chemistry, 2016, ; ISBN: ;
                       doi:10.1039/9781782626831},
      abstract     = {First-principle (especially density functional
                      theory)-based simulations are of paramount importance in
                      studying biological reactivity and photophysics, as well as
                      in the investigation of transition metal ions in biology and
                      pharmacy. Either embedded in implicit (continuum models) or
                      explicit molecular mechanics-based framework (the so-called
                      quantum mechanics/molecular mechanics (QM/MM) methods), they
                      are used to investigate problems, where the consideration of
                      the electronic structure is indispensable. Here we briefly
                      review some of the principles of these methods, with
                      particular emphasis on hybrid Car–Parrinello/molecular
                      mechanics, which has been developed by one of us (U.R). A
                      brief survey of recent applications is also provided. We
                      close this paper with a rather detailed discussion of
                      continuum-based methodologies.},
      cin          = {GRS Jülich ; German Research School for Simulation
                      Sciences / IAS-5 / INM-9},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)7},
      doi          = {10.1039/9781782626831-00294},
      url          = {https://juser.fz-juelich.de/record/823811},
}