Publikationen von Bartosz Kohnke

Briand, E.; Kohnke, B.; Kutzner, C.; Grubmüller, H.: Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications. Journal of Chemical Theory and Computation 21 (4), S. 1762 - 1786 (2025)

Kohnke, B.; Briand, E.; Kutzner, C.; Grubmüller, H.: Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation. Journal of Chemical Theory and Computation 21 (4), S. 1787 - 1804 (2025)

Kohnke, B.; Kutzner, C.; Beckmann, A.; Lube, G.; Kabadshow, I.; Dachsel, H.; Grubmüller, H.: A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 35 (1), S. 97 - 117 (2021)

Kohnke, B.; Kutzner, C.; Grubmüller, H.: A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 16 (11), S. 6938 - 6949 (2020)

Kohnke, B.; Ullmann, R. T.; Beckman, A.; Kabadshow, I.; Haensel, D.; Morgenstern, L.; Dobrev, P.; Groenhof, G.; Kutzner, C.; Hess, B. et al.; Dachsel, H.; Grubmüller, H.: GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, S. 517 - 543 (Hg. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)

Kohnke, B.; Ullmann, R. T.; Kutzner, C.; Beckmann, A.; Haensel, D.; Kabadshow, I.; Dachsel, H.; Hess, B.; Grubmüller, H.: A flexible, GPU - powered fast multipole method for realistic biomolecular simulations in Gromacs. 58th Annual Meeting of the Biophysical-Society, San Francisco, CA, 15. Februar 2014 - 19. Februar 2014. Biophysical Journal 112 (Suppl 1), S. 448a - 448a (2017)

Ullmann, R. T.; Kutzner, C.; Beckmann, A.; Kohnke, B.; Haensel, D.; Kabadshow, I.; Dachsel, H.; Hess, B.; Grubmüller, H.: Gromex: Electrostatics with chemical variability for realistic molecular simulations on the exascale. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, 11. Februar 2017 - 15. Februar 2017. Biophysical Journal 112 (Suppl 1), 3 Aufl., S. 176a - 177a (2017)