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Publications

  1. Cooper, April M. ; Hallmen, Philipp P. ; Kästner, Johannes: Potential energy surface interpolation with neural networks for instanton rate calculations. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 148 (2018), Nr. 094106
  2. Roy, Subhendu ; Kästner, Johannes: Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage. In: Chemistry A European Journal, Chemistry A European Journal. Bd. 23 (2017), Nr. 37, S. 8949–8962
  3. Alvarez-Barcia, Sonia ; Kästner, Johannes: Atom Tunneling in the Hydroxylation Process of Taurine/alpha-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. In: JOURNAL OF PHYSICAL CHEMISTRY B, JOURNAL OF PHYSICAL CHEMISTRY B. Bd. 121, AMER CHEMICAL SOC (2017), Nr. 21, S. 5347–5354
  4. Krone, Michael ; Schatz, Karsten ; Hieronymus, Nora ; Müller, Christoph ; Becher, Michael ; Barthelmes, Tina ; Cooper, April ; Currle, Steffen ; u. a.: From Visualization Research to Public Presentation - Design and Realization of a Scientific Exhibition. In: Proceedings of SIGRAD 2017, Proceedings of SIGRAD 2017, 2017
  5. Kästner, Johannes ; Roy, Subhendu: Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. In: Angewandte Chemie International Edition, Angewandte Chemie International Edition. Bd. 55 (2016), Nr. 3
  6. Bohner, Matthias ; Zeman, Johannes ; Smiatek, Jens ; Arnold, Axel ; Kästner, Johannes: Nudged-elastic band used to find reaction coordinates based on the free energy. In: J. Chem. Phys., J. Chem. Phys. Bd. 140 (2014), Nr. 74109
  7. Bohner, Matthias: Using umbrella integration to find minimum free energy paths, Institut für Theoretische Chemie, 2014
  8. Bohner, Matthias ; Meisner, Jan ; Kästner, Johannes: A Quadratically-Converging Nudged Elastic Band Optimizer. In: Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation. (2013)
  9. Bohner, Matthias ; Kästner, Johannes: An algorithm to find minimum free-energy paths using umbrella integration. In: Journal of Chemical Physics, Journal of Chemical Physics. Bd. 137 (2012)
  10. Kästner, Johannes: Umbrella Integration with Higher-Order Correction Terms. In: Journal of Chemical Physics, Journal of Chemical Physics. Bd. 136 (2012)
  11. Kästner, Johannes: Umbrella sampling. In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley Interdisciplinary Reviews: Computational Molecular Science. Bd. 1 (2011)