Helmut Grubmüller

According to our database, Helmut Grubmüller authored at least 29 papers between 1998 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO₂ Fixation.

Aharon Gomez, Tobias J. Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez

J. Chem. Inf. Model., December, 2023

2022

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design.

Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys

J. Chem. Inf. Model., 2022

2021

A CUDA fast multipole method with highly efficient M2L far field evaluation.

Bartosz Kohnke, Carsten Kutzner, Andreas Beckmann, Gert Lube, Ivo Kabadshow, Holger Dachsel, Helmut Grubmüller

Int. J. High Perform. Comput. Appl., 2021

GROMACS implementation of free energy calculations with non-pairwise Variationally derived Intermediates.

Martin Reinhardt, Helmut Grubmüller

Comput. Phys. Commun., 2021

Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package.

Gabor Nagy, Helmut Grubmüller

Comput. Phys. Commun., 2021

2020

GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation.

Bartosz Kohnke, Thomas R. Ullmann, Andreas Beckmann, Ivo Kabadshow, David Haensel, Laura Morgenstern, Plamen Dobrev, Gerrit Groenhof, Carsten Kutzner, Berk Hess, Holger Dachsel, Helmut Grubmüller

Proceedings of the Software for Exascale Computing - SPPEXA 2016-2019, 2020

Microtubule instability driven by longitudinal and lateral strain propagation.

Maxim Igaev, Helmut Grubmüller

PLoS Comput. Biol., 2020

2019

Sharing Data from Molecular Simulations.

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, Mikaël Trellet, Christopher J. Woods, Artem A. Zhmurov

J. Chem. Inf. Model., 2019

More bang for your buck: Improved use of GPU nodes for GROMACS 2018.

Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller

J. Comput. Chem., 2019

2016

Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.

Maarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof

J. Comput. Chem., 2016

BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images.

Michal Walczak, Helmut Grubmüller

Comput. Phys. Commun., 2016

NuSol - Numerical solver for the 3D stationary nuclear Schrödinger equation.

Timo Graen, Helmut Grubmüller

Comput. Phys. Commun., 2016

2015

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations.

Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller

J. Comput. Chem., 2015

do_x3dna: a tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations.

Rajendra Kumar, Helmut Grubmüller

Bioinform., 2015

2013

In silico FRET from simulated dye dynamics.

Martin Hoefling, Helmut Grubmüller

Comput. Phys. Commun., 2013

g_contacts: Fast contact search in bio-molecular ensemble data.

Christian Blau, Helmut Grubmüller

Comput. Phys. Commun., 2013

Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC.

Carsten Kutzner, Rossen Apostolov, Berk Hess, Helmut Grubmüller

Proceedings of the Parallel Computing: Accelerating Computational Science and Engineering (CSE), 2013

2012

Linear-scaling soft-core scheme for alchemical free energy calculations.

Floris P. Buelens, Helmut Grubmüller

J. Comput. Chem., 2012

2011

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations.

Djurre H. De Jong, Lars V. Schäfer, Alex H. de Vries, Siewert J. Marrink, Herman J. C. Berendsen, Helmut Grubmüller

J. Comput. Chem., 2011

2010

g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.

Maarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof

J. Comput. Chem., 2010

2009

Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes.

Maik Goette, Helmut Grubmüller

J. Comput. Chem., 2009

g_permute: Permutation-reduced phase space density compaction.

Friedemann Reinhard, Oliver F. Lange, Jochen S. Hub, Jürgen Haas, Helmut Grubmüller

Comput. Phys. Commun., 2009

2008

Polar or Apolar - The Role of Polarity for Urea-Induced Protein Denaturation.

Martin C. Stumpe, Helmut Grubmüller

PLoS Comput. Biol., 2008

Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595.

Lars V. Schäfer, Gerrit Groenhof, Martial Boggio-Pasqua, Michael A. Robb, Helmut Grubmüller

PLoS Comput. Biol., 2008

2007

Speeding up parallel GROMACS on high-latency networks.

Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller

J. Comput. Chem., 2007

2006

Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics.

Oliver F. Lange, Lars V. Schäfer, Helmut Grubmüller

J. Comput. Chem., 2006

Improved GROMACS Scaling on Ethernet Switched Clusters.

Carsten Kutzner, David van der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. de Groot, Helmut Grubmüller

Proceedings of the Recent Advances in Parallel Virtual Machine and Message Passing Interface, 2006

1999

Conformational Dynamics Simulations of Proteins.

Markus Eichinger, Berthold Heymann, Helmut Heller, Helmut Grubmüller, Paul Tavan

Proceedings of the Computational Molecular Dynamics: Challenges, Methods, Ideas, 1999

1998

Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?

Helmut Grubmüller, Paul Tavan

J. Comput. Chem., 1998