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@ARTICLE{Parrinello:894955,
      author       = {Parrinello, Michele and Rizzi, Andrea and Carloni, Paolo},
      title        = {{T}argeted {F}ree {E}nergy {P}erturbation {R}evisited:
                      {A}ccurate {F}ree {E}nergies from {M}apped {R}eference
                      {P}otentials},
      journal      = {The journal of physical chemistry letters},
      volume       = {12},
      number       = {39},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2021-03496},
      pages        = {9449–9454},
      year         = {2021},
      abstract     = {We present an approach that extends the theory of targeted
                      free energy perturbation (TFEP) to calculate free energy
                      differences and free energy surfaces at an accurate quantum
                      mechanical level of theory from a cheaper reference
                      potential. The convergence is accelerated by a mapping
                      function that increases the overlap between the target and
                      the reference distributions. Building on recent work, we
                      show that this map can be learned with a normalizing flow
                      neural network, without requiring simulations with the
                      expensive target potential but only a small number of
                      single-point calculations, and, crucially, avoiding the
                      systematic error that was found previously. We validate the
                      method by numerically evaluating the free energy difference
                      in a system with a double-well potential and by describing
                      the free energy landscape of a simple chemical reaction in
                      the gas phase.},
      cin          = {IAS-5 / INM-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / DFG project 291198853 - FOR 2518: Funktionale
                      Dynamik von Ionenkanälen und Transportern - DynIon -},
      pid          = {G:(DE-HGF)POF4-5241 / G:(GEPRIS)291198853},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34555284},
      UT           = {WOS:000707046300006},
      doi          = {10.1021/acs.jpclett.1c02135},
      url          = {https://juser.fz-juelich.de/record/894955},
}