Publications of the Department (MPG.PuRe list)

Journal Article (25)

1.
Journal Article
Bubnis, G.; Grubmüller, H.: Sequential water and headgroup merger: Membrane poration paths and energetics from MD simulations. Biophysical Journal 119 (12), pp. 2418 - 2430 (2020)
2.
Journal Article
Kolar, M. H.; Bock, L. V.; Grubmüller, H.: Atomistic simulations of the human proteasome inhibited by a covalent ligand. arXiv, 2012.03387 (2020)
3.
Journal Article
Lapolla, A.; Hartich, D.; Godec, A.: Spectral theory of fluctuations in time-average statistical mechanics of reversible and driven systems. Physical Review Research 2 (4), 043084 (2020)
4.
Journal Article
Lapolla, A.; Godec, A.: Single-file diffusion in a bi-stable potential: Signatures of memory in the barrier-crossing of a tagged-particle. The Journal of Chemical Physics 153 (19), 194104 (2020)
5.
Journal Article
Kohnke, B.; Kutzner, C.; Grubmüller, H.: A GPU-accelerated fast multipole method for GROMACS: Performance and accuracy. Journal of Chemical Theory and Computation 16 (11), pp. 6938 - 6949 (2020)
6.
Journal Article
Rabe von Pappenheim, F.; Aldeghi, M.; Shome, B.; Begley, T.; de Groot, B. L.; Tittmann, K.: Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine. Nature Chemical Biology 16 (11), p. 1237-1245 (2020)
7.
Journal Article
Reinhardt, M.; Grubmüller, H.: Variationally derived intermediates for correlated free-energy estimates between intermediate states. Physical Review E 102 (4), 043312 (2020)
8.
Journal Article
Lapolla, A.; Godec, A.: Faster uphill relaxation in thermodynamically equidistant temperature quenches. Physical Review Letters 125 (11), 110602 (2020)
9.
Journal Article
Gapsys, V.; de Groot, B. L.: On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 9, e57589 (2020)
10.
Journal Article
Igaev, M.; Grubmüller, H.: Microtubule instability driven by longitudinal and lateral strain propagation. PLoS Computational Biology 16 (9), e1008132 (2020)
11.
Journal Article
Langan, P. S.; Vandavasi, V. G.; Kopec, W.; Sullivan, B.; Afonne, P. V.; Weiss, K. L.; de Groot, B. L.; Coates, L.: The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation. IUCrJ 7 (5), pp. 835 - 843 (2020)
12.
Journal Article
Nagy, G.; Grubmueller, H.: How accurate is circular dichroism-based model validation? European Biophysics Journal 49 (6), pp. 497 - 510 (2020)
13.
Journal Article
Schubeis, T.; Le Marchand, T.; Daday, C.; Kopec, W.; Tekwani Movellan, K.; Stanek, J.; Schwarzer, T. S.; Castiglione, K.; de Groot, B. L.; Pintacuda, G. et al.; Andreas, L. B.: A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL. Proceedings of the National Academy of Sciences of the United States of America 117 (35), pp. 21014 - 21021 (2020)
14.
Journal Article
Ukmar-Godec, T.; Fang, P.; Ibáñez de Opakua, A.; Henneberg, F.; Godec, A.; Pan, K. T.; Cima-Omori, M.-S.; Chari, A.; Mandelkow, E.; Urlaub, H. et al.; Zweckstetter, M.: Proteasomal degradation of the intrinsically disordered protein tau at single-residue resolution. Science Advances 6 (30), eaba3916 (2020)
15.
Journal Article
Reinhardt, M.; Grubmüller, H.: Determining free-energy differences through variationally derived intermediates. Journal of Chemical Theory and Computation 16 (6), pp. 3504 - 3512 (2020)
16.
Journal Article
Bastys, T.; Gapsys, V.; Walter, H.; Heger, E.; Doncheva, N. T.; Kaiser, R.; de Groot, B. L.; Kalinina, O. V.: Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology 17, 13 (2020)
17.
Journal Article
Gu, R. X.; de Groot, B. L.: Lipid-protein interactions modulate the conformational equilibrium of a potassium channel. Nature Communications 11, 2162 (2020)
18.
Journal Article
Rizzi, A.; Jensen, T.; Slochower, D. R.; Aldeghi, M.; Gapsys, V.; Ntekoumes, D.; Bosisio, S.; Papadourakis, M.; Henriksen, N. M.; de Groot, B. L. et al.; Cournia, Z.; Dickson, A.; Michel, J.; Gilson, M. K.; Shirts, M. R.; Mobley, D. L.; Chodera, J. D.: The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design 34 (5), pp. 601 - 633 (2020)
19.
Journal Article
Dobrev, P.; Vemulapalli, S. P.; Nath, N.; Griesinger, C.; Grubmüller, H.: Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. Journal of Chemical Theory and Computation 16 (4), pp. 2561 - 2569 (2020)
20.
Journal Article
Gapsys, V.; Khabiri, M.; de Groot, B. L.; Freddolino, P. L.: Comment on "Deficiencies in molecular dynamics simulation-based prediction of protein-DNA binding free energy landscapes". The Journal of Physical Chemistry B 124 (6), pp. 1115 - 1123 (2020)
21.
Journal Article
de Maré, S. W.; Venskutonytė, R.; Eltschkner, S.; de Groot, B. L.; Lindkvist-Petersson, K.: Structural basis for glycerol efflux and selectivity of human Aquaporin 7. Structure 28 (2), pp. 215 - 222 (2020)
22.
Journal Article
Gapsys, V.; Perez-Benito, L.; Aldeghi, M.; Seeliger, D.; Van Vlijmen, H.; Tresadern, G.; de Groot, B. L.: Large scale relative protein ligand binding affinities using non-equilibrium alchemy. Chemical Science 11 (4), pp. 1140 - 1152 (2020)
23.
Journal Article
Warias, M.; Grubmüller, H.; Bock, L. V.: tRNA dissociation from EF-Tu after GTP hydrolysis: Primary steps and antibiotic inhibition. Biophysical Journal 118 (1), pp. 151 - 161 (2020)
24.
Journal Article
Heinz, L. P.; Grubmüller, H.: Computing spatially resolved rotational hydration entropies from atomistic simulations. Journal of Chemical Theory and Computation 16 (1), pp. 108 - 118 (2020)
25.
Journal Article
Smith, C. A.; Mazur, A.; Rout, A. K.; Becker, S.; Lee, D.; de Groot, B. L.; Griesinger, C.: Enhancing NMR derived ensembles with kinetics on multiple timescales. Journal of Biomolecular NMR 74 (1), pp. 27 - 43 (2020)

Book Chapter (3)

26.
Book Chapter
von Ardenne, B.; Grubmüller, H.: Single Particle Imaging with FEL Using Photon Correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D. R.). Springer, Cham (2020)
27.
Book Chapter
Kohnke, B.; Ullmann, R. T.; Beckman, A.; Kabadshow, I.; Haensel, D.; Morgenstern, L.; Dobrev, P.; Groenhof, G.; Kutzner, C.; Hess, B. et al.; Dachsel, H.; Grubmüller, H.: 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)
28.
Book Chapter
von Ardenne, B.; Grubmüller, H.: Single particle imaging with FEL using photon correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D.). Springer, Cham (2020)

Preprint (1)

29.
Preprint
Nagy, G.; Grubmüller, H.: How accurate are circular dichroism based secondary structure estimates? (2020)
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