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Helmut Grubmüller
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2020 – today
- 2023
- [j25]Aharon Gomez, Tobias J. Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez:
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation. J. Chem. Inf. Model. 63(24): 7807-7815 (2023) - 2022
- [j24]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): 1691-1711 (2022) - [i3]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 abs/2201.06372 (2022) - 2021
- [j23]Martin Reinhardt, Helmut Grubmüller:
GROMACS implementation of free energy calculations with non-pairwise Variationally derived Intermediates. Comput. Phys. Commun. 264: 107931 (2021) - [j22]Gabor Nagy, Helmut Grubmüller:
Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Comput. Phys. Commun. 266: 108022 (2021) - [j21]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) - 2020
- [j20]Maxim Igaev, Helmut Grubmüller:
Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Comput. Biol. 16(9) (2020) - [p2]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:
GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation. Software for Exascale Computing 2020: 517-543
2010 – 2019
- 2019
- [j19]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): 2418-2431 (2019) - [j18]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:
Sharing Data from Molecular Simulations. J. Chem. Inf. Model. 59(10): 4093-4099 (2019) - [i2]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 abs/1903.05918 (2019) - 2016
- [j17]Timo Graen, Helmut Grubmüller:
NuSol - Numerical solver for the 3D stationary nuclear Schrödinger equation. Comput. Phys. Commun. 198: 169-178 (2016) - [j16]Michal Walczak, Helmut Grubmüller:
BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images. Comput. Phys. Commun. 201: 159-166 (2016) - [j15]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): 2038 (2016) - 2015
- [j14]Rajendra Kumar, Helmut Grubmüller:
do_x3dna: a tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations. Bioinform. 31(15): 2583-2585 (2015) - [j13]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): 1990-2008 (2015) - [i1]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 abs/1507.00898 (2015) - 2013
- [j12]Martin Hoefling, Helmut Grubmüller:
In silico FRET from simulated dye dynamics. Comput. Phys. Commun. 184(3): 841-852 (2013) - [j11]Christian Blau, Helmut Grubmüller:
g_contacts: Fast contact search in bio-molecular ensemble data. Comput. Phys. Commun. 184(12): 2856-2859 (2013) - [c2]Carsten Kutzner, Rossen Apostolov, Berk Hess, Helmut Grubmüller:
Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. PARCO 2013: 722-727 - 2012
- [j10]Floris P. Buelens, Helmut Grubmüller:
Linear-scaling soft-core scheme for alchemical free energy calculations. J. Comput. Chem. 33(1): 25-33 (2012) - 2011
- [j9]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): 1919-1928 (2011) - 2010
- [j8]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): 2169-2174 (2010)
2000 – 2009
- 2009
- [j7]Friedemann Reinhard, Oliver F. Lange, Jochen S. Hub, Jürgen Haas, Helmut Grubmüller:
g_permute: Permutation-reduced phase space density compaction. Comput. Phys. Commun. 180(3): 455-458 (2009) - [j6]Maik Goette, Helmut Grubmüller:
Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. J. Comput. Chem. 30(3): 447-456 (2009) - 2008
- [j5]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) - [j4]Martin C. Stumpe, Helmut Grubmüller:
Polar or Apolar - The Role of Polarity for Urea-Induced Protein Denaturation. PLoS Comput. Biol. 4(11) (2008) - 2007
- [j3]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): 2075-2084 (2007) - 2006
- [j2]Oliver F. Lange, Lars V. Schäfer, Helmut Grubmüller:
Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics. J. Comput. Chem. 27(14): 1693-1702 (2006) - [c1]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: 404-405
1990 – 1999
- 1999
- [p1]Markus Eichinger, Berthold Heymann, Helmut Heller, Helmut Grubmüller, Paul Tavan:
Conformational Dynamics Simulations of Proteins. Computational Molecular Dynamics 1999: 78-97 - 1998
- [j1]Helmut Grubmüller, Paul Tavan:
Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? J. Comput. Chem. 19(13): 1534-1552 (1998)
Coauthor Index
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