Publications

Subhendu Roy, und Johannes Kästner. Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage. Chemistry A European Journal, (23)37:8949-8962, Juli 2017. [PUMA: chemistry physical sfb716 sfb716-c6 simulation vis(us) visus:kaestnjs] URL

Sonia Alvarez-Barcia, und Johannes Kästner. Atom Tunneling in the Hydroxylation Process of Taurine/alpha-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. JOURNAL OF PHYSICAL CHEMISTRY B, (121)21:5347-5354, AMER CHEMICAL SOC, Juni 2017. [PUMA: 2017 chemistry mechanics molecular physical sfb716 sfb716-c6 simulation simulations vis(us) visus:kaestnjs] URL

April M. Cooper, Philipp P. Hallmen, und Johannes Kästner. Potential energy surface interpolation with neural networks for instanton rate calculations. The Journal of Chemical Physics, (148)094106Februar 2018. [PUMA: 2018 chemistry physical sfb716 sfb716-c6 simulation vis(us) visus:kaestnjs] URL

Johannes Kästner, und Subhendu Roy. Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angewandte Chemie International Edition, (55)32016. [PUMA: 2016 sfb716 sfb716-c sfb716-c6 visus:kaestnjs visus:roysu] URL

Johannes Kästner, und Subhendu Roy. Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angewandte Chemie International Edition, (55)32016. [PUMA: visus:kaestnjs sfb716 sfb716-c vis(us) from:mueller sfb716-c6 2016 visus:roysu] URL

Matthias Bohner. Using umbrella integration to find minimum free energy paths. 2014. [PUMA: 2014 sfb716 sfb716-c sfb716-c6 visus:bohnerms]

Matthias Bohner. Using umbrella integration to find minimum free energy paths. 2014. [PUMA: sfb716 sfb716-c vis(us) from:mueller visus:bohnerms 2014 sfb716-c6]

Matthias Bohner, Johannes Zeman, Jens Smiatek, Axel Arnold, und Johannes Kästner. Nudged-elastic band used to find reaction coordinates based on the free energy. J. Chem. Phys., (140)741092014. [PUMA: 2014 sfb716 sfb716-c6 sfb716-d6 visus:arnoldal visus:bohnerms visus:kaestnjs] URL

Matthias Bohner, Johannes Zeman, Jens Smiatek, Axel Arnold, und Johannes Kästner. Nudged-elastic band used to find reaction coordinates based on the free energy. J. Chem. Phys., (140)741092014. [PUMA: visus:arnoldal visus:kaestnjs sfb716 vis(us) from:mueller visus:bohnerms 2014 sfb716-c6 sfb716-d6] URL

Matthias Bohner, Jan Meisner, und Johannes Kästner. A Quadratically-Converging Nudged Elastic Band Optimizer. Journal of Chemical Theory and Computation, 2013. [PUMA: 2013 sfb716 sfb716-c sfb716-c6 visus:bohnerms visus:kaestnjs] URL

Matthias Bohner, Jan Meisner, und Johannes Kästner. A Quadratically-Converging Nudged Elastic Band Optimizer. Journal of Chemical Theory and Computation, 2013. [PUMA: visus:kaestnjs sfb716 sfb716-c vis(us) from:mueller visus:bohnerms sfb716-c6 2013] URL

Matthias Bohner, und Johannes Kästner. An algorithm to find minimum free-energy paths using umbrella integration. Journal of Chemical Physics, (137)2012. [PUMA: 2012 sfb716 sfb716-c6 visus:bohnerms visus:kaestnjs] URL

Matthias Bohner, und Johannes Kästner. An algorithm to find minimum free-energy paths using umbrella integration. Journal of Chemical Physics, (137)2012. [PUMA: visus:kaestnjs sfb716 vis(us) from:mueller visus:bohnerms sfb716-c6 2012] URL

Johannes Kästner. Umbrella Integration with Higher-Order Correction Terms. Journal of Chemical Physics, (136)2012. [PUMA: 2012 sfb716 sfb716-c6 visus:kaestnjs] URL

Johannes Kästner. Umbrella Integration with Higher-Order Correction Terms. Journal of Chemical Physics, (136)2012. [PUMA: visus:kaestnjs sfb716 vis(us) from:mueller sfb716-c6 2012] URL