From Visualization Research to Public Presentation - Design and Realization of a Scientific Exhibition. Proceedings of SIGRAD 2017, 2017. [PUMA: visus:reina sfb716-d4-ertl visus:hlawatml visus:kroneml simtech visus:rauts sfb716-c6 visus:mueller visus:schatzkn megamol sfb716-ö sfb716-d4 2017 visus:hieronna]
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, July 2017. [PUMA: sfb716 vis(us) chemistry simulation visus:kaestnjs sfb716-c6 physical] URL
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, June 2017. [PUMA: 2017 sfb716 molecular vis(us) chemistry simulation simulations mechanics visus:kaestnjs sfb716-c6 physical] URL
Potential energy surface interpolation with neural networks for instanton rate calculations. The Journal of Chemical Physics, (148)094106February 2018. [PUMA: 2018 sfb716 vis(us) chemistry simulation visus:kaestnjs sfb716-c6 physical] URL
From Visualization Research to Public Presentation - Design and Realization of a Scientific Exhibition. Proceedings of SIGRAD 2017, 2017. [PUMA: sfb716-d4-ertl visus:hlawatml visus:kroneml simtech visus:rauts visus:mueller visus:schatzkn sfb716-d3 visus:bartheta sfb716-d4 2017 vis(us) visus:gralkapk visus:hieronna visus:reina visus:ertl sfb716-c6 visus sfb716-ö vis-ertl vis-gis]
From Visualization Research to Public Presentation - Design and Realization of a Scientific Exhibition. Proceedings of SIGRAD 2017, 2017. [PUMA: visus:reina sfb716-d4-ertl myown visus:hlawatml visus:kroneml simtech visus:rauts visus:ertl sfb716-c6 visus:mueller visus visus:schatzkn sfb716-ö sfb716-d3 sfb716-d4 vis-ertl 2017 vis-gis from:mueller vis(us) visus:gralkapk visus:hieronna]
Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angewandte Chemie International Edition, (55)32016. [PUMA: visus:roysu sfb716 2016 sfb716-c visus:kaestnjs sfb716-c6] URL
Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angewandte Chemie International Edition, (55)32016. [PUMA: visus:roysu sfb716 2016 from:mueller vis(us) sfb716-c visus:kaestnjs sfb716-c6] URL
Using umbrella integration to find minimum free energy paths. 2014. [PUMA: sfb716 visus:bohnerms 2014 sfb716-c sfb716-c6]
Using umbrella integration to find minimum free energy paths. 2014. [PUMA: sfb716 from:mueller visus:bohnerms vis(us) 2014 sfb716-c sfb716-c6]
Nudged-elastic band used to find reaction coordinates based on the free energy. J. Chem. Phys., (140)741092014. [PUMA: sfb716 from:mueller visus:bohnerms visus:arnoldal vis(us) 2014 visus:kaestnjs sfb716-c6 sfb716-d6] URL
Nudged-elastic band used to find reaction coordinates based on the free energy. J. Chem. Phys., (140)741092014. [PUMA: sfb716 visus:bohnerms visus:arnoldal 2014 visus:kaestnjs sfb716-c6 sfb716-d6] URL
A Quadratically-Converging Nudged Elastic Band Optimizer. Journal of Chemical Theory and Computation, 2013. [PUMA: sfb716 visus:bohnerms 2013 sfb716-c visus:kaestnjs sfb716-c6] URL
A Quadratically-Converging Nudged Elastic Band Optimizer. Journal of Chemical Theory and Computation, 2013. [PUMA: sfb716 from:mueller visus:bohnerms vis(us) 2013 sfb716-c visus:kaestnjs sfb716-c6] URL
An algorithm to find minimum free-energy paths using umbrella integration. Journal of Chemical Physics, (137)2012. [PUMA: sfb716 from:mueller visus:bohnerms vis(us) 2012 visus:kaestnjs sfb716-c6] URL
An algorithm to find minimum free-energy paths using umbrella integration. Journal of Chemical Physics, (137)2012. [PUMA: sfb716 visus:bohnerms 2012 visus:kaestnjs sfb716-c6] URL
Umbrella Integration with Higher-Order Correction Terms. Journal of Chemical Physics, (136)2012. [PUMA: sfb716 2012 visus:kaestnjs sfb716-c6] URL
Umbrella Integration with Higher-Order Correction Terms. Journal of Chemical Physics, (136)2012. [PUMA: sfb716 from:mueller vis(us) 2012 visus:kaestnjs sfb716-c6] URL
Umbrella sampling. Wiley Interdisciplinary Reviews: Computational Molecular Science, (1)2011. [PUMA: 2011 visus:kaestnjs sfb716-c6] URL
Umbrella sampling. Wiley Interdisciplinary Reviews: Computational Molecular Science, (1)2011. [PUMA: from:mueller vis(us) 2011 visus:kaestnjs sfb716-c6] URL