Publikationen von Helmut Grubmüller

Zeitschriftenartikel (236)

1.
Zeitschriftenartikel
Gomez, A.; Erb, T. J.; Grubmüller, H.; Vöhringer-Martinez, E.: Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation. Journal of Chemical Information and Modeling 63 (24), S. 7807 - 7815 (2023)
2.
Zeitschriftenartikel
Heinz, L.; Grubmüller, H.: Why Solvent Response Contributions to Solvation Free Energies Are Compatible with Ben-Naim’s Theorem. Journal of Chemical Theory and Computation 19 (22), S. 8013 - 8019 (2023)
3.
Zeitschriftenartikel
Kozlowski, N.; Grubmüller, H.: Uncertainties in Markov State Models of Small Proteins. Journal of Chemical Theory and Computation 19 (16), S. 5516 - 5524 (2023)
4.
Zeitschriftenartikel
Paternoga, H.; Crowe-McAuliffe, C.; Bock, L. V.; Koller, T. O.; Morici, M.; Beckert, B.; Myasnikov, A. G.; Grubmüller, H.; Nováček, J.; Wilson, D. N.: Structural conservation of antibiotic interaction with ribosomes. Nature Structural & Molecular Biology 30, S. 1380 - 1392 (2023)
5.
Zeitschriftenartikel
Bock, L. V.; Gabrielli, S.; Kolář, M. H.; Grubmüller, H.: Simulation of Complex Biomolecular Systems: The Ribosome Challenge. Annual Review of Biophysics 52, S. 361 - 390 (2023)
6.
Zeitschriftenartikel
Pan, Y.; Pohjolainen, E.; Schmidpeter, P. A. M.; Vaiana, A. C.; Nimigean, C. M.; Grubmüller, H.; Scheuring, S.: Discrimination between cyclic nucleotides in a cyclic nucleotide-gated ion channel. Nature Structural and Molecular Biology 30, S. 512 - 520 (2023)
7.
Zeitschriftenartikel
Badocha, M.; Wieczór, M.; Marciniak, A.; Kleist, C.; Grubmüller, H.; Czub, J.: Molecular mechanism and energetics of coupling between substrate binding and product release in the F1-ATPase catalytic cycle. Proceedings of the National Academy of Sciences of the United States of America 120 (8), e2215650120 (2023)
8.
Zeitschriftenartikel
Padányi, R.; Farkas, B.; Tordai, H.; Kiss, B.; Grubmüller, H.; Soya, N.; Lukács, G.; Kellermayer, M.; Hegedus, T.: Nanomechanics combined with HDX reveals allosteric drug binding sites of CFTR NBD1. Computational and Structural Biotechnology Journal 20, S. 2587 - 2599 (2022)
9.
Zeitschriftenartikel
DeMirci, H.; Rao, Y.; Stoffel, G. M.; Vögeli, B.; Schell, K.; Gomez, A.; Batyuk, A.; Gati, C.; Sierra, R. G.; Hunter, M. S. et al.; Dao, E. H.; Ciftci, H. I.; Hayes, B.; Poitevin, F.; Li, P.-N.; Kaur, M.; Tono, K.; Saez, D. A.; Deutsch, S.; Yoshikuni, Y.; Grubmüller, H.; Erb, T. J.; Vöhringer-Martinez, E.; Wakatsuki*, a. S.: Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases. ACS Central Science 8 (8), S. 1091 - 1101 (2022)
10.
Zeitschriftenartikel
Volkhardt, A.; Grubmüller, H.: Estimating ruggedness of free-energy landscapes of small globular proteins from principal component analysis of molecular dynamics trajectories. Physical Review E 105, 044404 (2022)
11.
Zeitschriftenartikel
Kutzner, C.; Kniep, C.; Cherian, A.; Nordstrom, L.; Grubmüller, H.; de Groot, B. L.; Gapsys, V.: GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 62 (7), S. 1691 - 1711 (2022)
12.
Zeitschriftenartikel
Bock, L. V.; Grubmüller, H.: Effects of cryo-EM cooling on structural ensembles. Nature Communications 13, 1709 (2022)
13.
Zeitschriftenartikel
Igaev, M.; Grubmüller, H.: Bending-torsional elasticity and energetics of the plus-end microtubule tip. Proceedings of the National Academy of Sciences of the United States of America 119 (12), e2115516119 (2022)
14.
Zeitschriftenartikel
Kolar, M. H.; Nagy, G.; Kunkel, J.; Vaiana, S. M.; Bock, L. V.; Grubmüller, H.: Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel. Nucleic Acids Research 50 (4), S. 2258 - 2269 (2022)
15.
Zeitschriftenartikel
Reinhardt, M.; Grubmüller, H.: Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E 104 (5), 054133 (2021)
16.
Zeitschriftenartikel
Nagy, G.; Grubmüller, H.: Implementation of a Bayesian secondary structure estimation method for the SESCA circular dichroism analysis package. Computer Physics Communications 266, 108022 (2021)
17.
Zeitschriftenartikel
Schultze, S.; Grubmüller, H.: Time-lagged independent component analysis of random walks and protein dynamics. Journal of Chemical Theory and Computation 17 (9), S. 5766 - 5776 (2021)
18.
Zeitschriftenartikel
Heinz, L. P.; Grubmüller, H.: Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophysical Journal 120, S. 3470 - 3482 (2021)
19.
Zeitschriftenartikel
Beckert, B.; Leroy, E. C.; Sothiselvam, S.; Bock, L. V.; Svetlov, M. S.; Graf, M.; Arenz, S.; Abdelshahid, M.; Seip, B.; Grubmüller, H. et al.; Mankin, A. S.; Innis, C. A.; Vàzquez-Laslop, N.; Wilson, D. N.: Structural and mechanistic basis for translation inhibition by macrolide and ketolide antibiotics. Nature Communications 12, 4466 (2021)
20.
Zeitschriftenartikel
Reinhardt, M.; Grubmüller, H.: GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates. Computer Physics Communications 264, 107931 (2021)
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