Helmut Grubmüller

Publication Activity (10 Years)

Years Active: 1998-2023
Publications (10 Years): 13

Top Topics

Secondary Structure

Image Brightness

Molecular Dynamics

Top Venues

Comput. Phys. Commun.

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Aharon Gomez, Tobias J. Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez
Fixation. J. Chem. Inf. Model. 63 (24) (2023)
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. CoRR (2022)
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design. J. Chem. Inf. Model. 62 (7) (2022)
Martin Reinhardt, Helmut Grubmüller
GROMACS implementation of free energy calculations with non-pairwise Variationally derived Intermediates. Comput. Phys. Commun. 264 (2021)
Gabor Nagy, Helmut Grubmüller
Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Comput. Phys. Commun. 266 (2021)
Bartosz Kohnke, Carsten Kutzner, Andreas Beckmann, Gert Lube, Ivo Kabadshow, Holger Dachsel, Helmut Grubmüller
A CUDA fast multipole method with highly efficient M2L far field evaluation. Int. J. High Perform. Comput. Appl. 35 (1) (2021)
Maxim Igaev, Helmut Grubmüller
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Comput. Biol. 16 (9) (2020)
Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller
More bang for your buck: Improved use of GPU nodes for GROMACS 2018. J. Comput. Chem. 40 (27) (2019)
Mark James Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M. J. J. Bonvin, Matthieu Chavent, John D. Chodera, Karmen Condic-Jurkic, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E. Joseph Jordan, Erik Lindahl, Samuli Ollila, Jana Selent, Daniel G. A. Smith, Phillip J. Stansfeld, Johanna K. S. Tiemann, Mikael Trellet, Christopher J. Woods, Artem A. Zhmurov
Sharing Data from Molecular Simulations. J. Chem. Inf. Model. 59 (10) (2019)
Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller
More Bang for Your Buck: Improved use of GPU Nodes for GROMACS 2018. CoRR (2019)
Michal Walczak, Helmut Grubmüller
BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images. Comput. Phys. Commun. 201 (2016)
Timo Graen, Helmut Grubmüller
NuSol - Numerical solver for the 3D stationary nuclear Schrödinger equation. Comput. Phys. Commun. 198 (2016)
Maarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof
Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. J. Comput. Chem. 37 (21) (2016)
Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. CoRR (2015)
Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller
Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. J. Comput. Chem. 36 (26) (2015)
Rajendra Kumar, Helmut Grubmüller
do_x3dna: a tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations. Bioinform. 31 (15) (2015)
Carsten Kutzner, Rossen Apostolov, Berk Hess, Helmut Grubmüller
Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. PARCO (2013)
Christian Blau, Helmut Grubmüller
g_contacts: Fast contact search in bio-molecular ensemble data. Comput. Phys. Commun. 184 (12) (2013)
Martin Hoefling, Helmut Grubmüller
In silico FRET from simulated dye dynamics. Comput. Phys. Commun. 184 (3) (2013)
Floris P. Buelens, Helmut Grubmüller
Linear-scaling soft-core scheme for alchemical free energy calculations. J. Comput. Chem. 33 (1) (2012)
Djurre H. De Jong, Lars V. Schäfer, Alex H. de Vries, Siewert J. Marrink, Herman J. C. Berendsen, Helmut Grubmüller
Determining equilibrium constants for dimerization reactions from molecular dynamics simulations. J. Comput. Chem. 32 (9) (2011)
Maarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof
g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. J. Comput. Chem. 31 (11) (2010)
Maik Goette, Helmut Grubmüller
Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. J. Comput. Chem. 30 (3) (2009)
F. Reinhard, Oliver F. Lange, Jochen S. Hub, Jürgen Haas, Helmut Grubmüller
g_permute: Permutation-reduced phase space density compaction. Comput. Phys. Commun. 180 (3) (2009)
Martin C. Stumpe, Helmut Grubmüller
Polar or Apolar - The Role of Polarity for Urea-Induced Protein Denaturation. PLoS Comput. Biol. 4 (11) (2008)
Lars V. Schäfer, Gerrit Groenhof, Martial Boggio-Pasqua, Michael A. Robb, Helmut Grubmüller
Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595. PLoS Comput. Biol. 4 (3) (2008)
Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller
Speeding up parallel GROMACS on high-latency networks. J. Comput. Chem. 28 (12) (2007)
Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller
Improved GROMACS Scaling on Ethernet Switched Clusters. PVM/MPI (2006)
Oliver F. Lange, Lars V. Schäfer, Helmut Grubmüller
Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics. J. Comput. Chem. 27 (14) (2006)
Helmut Grubmüller, Paul Tavan
Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? J. Comput. Chem. 19 (13) (1998)