Publications of J. Kästner

Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P.: DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations. Journal of Physical Chemistry A 113, pp. 11856 - 11865 (2009)

Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W.: Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 87, pp. 1322 - 1337 (2009)

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W.: Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation 3, pp. 1064 - 1072 (2007)

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W.: QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation 2, pp. 452 - 461 (2006)

Kästner, J.; Thiel, W.: Analysis of the statistical error in umbrella sampling simulations by umbrella integration. Journal of Chemical Physics 124, 234106 (2006)

Kästner, J.; Hemmen, S.; Blöchl, P. E.: Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase. Journal of Chemical Physics 123, 074306, pp. 1 - 8 (2005)

Kästner, J.; Thiel, W.: Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "umbrella integration". Journal of Chemical Physics 123 (14), 144104 (2005)