Publications of C. Kutzner
All genres
Journal Article (16)
2022
Journal Article
62 (7), pp. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 2021
Journal Article
35 (1), pp. 97 - 117 (2021)
A CUDA fast multipole method with highly efficient M2L farfield evaluationfield evaluation. The International Journal of High Performance Computing Applications 2020
Journal Article
16 (11), pp. 6938 - 6949 (2020)
A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 2019
Journal Article
40 (27), pp. 2418 - 2431 (2019)
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. Journal of Computational Chemistry
Journal Article
8, e43542 (2019)
Automated cryo-EM structure refinement using correlation-driven molecular dynamics. eLife
Journal Article
116 (1), pp. 4 - 11 (2019)
GROmaρs: A GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations. Biophysical Journal 2016
Journal Article
1858 (7, B), pp. 1741 - 1752 (2016)
Insights into the function of ion channels by computational electrophysiology simulations. Biochimica et Biophysica Acta - Biomembranes 2015
Journal Article
36 (26), pp. 1990 - 2008 (2015)
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. Journal of Computational Chemistry
Journal Article
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. arXiv, 1507.00898v1 (2015)
2012
Journal Article
116 (29), pp. 8350 - 8357 (2012)
Molecular dynamics in principal component space. Journal of Physical Chemistry B 2011
Journal Article
101 (4), pp. 809 - 817 (2011)
Computational Electrophysiology: The molecular dynamics of ion channel Permeation and selectivity in atomistic detail. Biophysical Journal
Journal Article
7 (5), pp. 1381 - 1393 (2011)
Keep it flexible: Driving macromolecular rotary motions in atomistic simulations with GROMACS. Journal of Chemical Theory and Computation
Journal Article
12 (7), pp. 1049 - 1055 (2011)
Caught in the act: Visualization of SNARE-mediated fusion events in molecular detail. Chembiochem 2008
Journal Article
4 (3), pp. 435 - 447 (2008)
GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation 2007
Journal Article
317 (5841), pp. 1072 - 1076 (2007)
Anatomy and dynamics of a supramolecular membrane protein cluster. Science
Journal Article
28 (12), pp. 2075 - 2084 (2007)
Speeding up parallel GROMACS on high-latency networks. Journal of Computational Chemistry Book Chapter (4)
2020
Book Chapter
GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, pp. 517 - 543 (Eds. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)
2015
Book Chapter
Tackling exascale software challenges in molecular dynamics simulations with GROMACS. In: Solving Software Challenges for Exascale: International Conference on Exascale Applications and Software, EASC 2014, Stockholm, Sweden, April 2-3, 2014, Revised Selected Papers, pp. 3 - 27 (Eds. Markidis, S.; Laure, E.). Springer, Cham (2015)
2014
Book Chapter
Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. In: Parallel Computing: Accelerating Computational Science and Engineering (CSE), pp. 722 - 730 (Eds. Bader, M.; Bode, A.; Bungartz, H. J.). IOS Press, Amsterdam (2014)
2006
Book Chapter
Improved GROMACS scaling on ethernet switched clusters. In: Recent advances in parallel virtual machine and message passing interface. 13th European PVM/MPI User`s Group meeting, Bonn, Germany, September 17-20, 2006, pp. 404 - 405 (Eds. Mohr, B.; Larsson, T. J.; Worringen, J.; Dongarra, J.). Springer, Berlin (2006)