Gerhard Hummer: Theoretical Biophysics – Department Publications
Journal Article (28)
2022
Journal Article
13 (1), 7926 (2022)
Force-tuned avidity of spike variant-ACE2 interactions viewed on the single-molecule level. Nature Communications
Journal Article
8 (50), eadd1436 (2022)
Membrane curvature sensing and stabilization by the autophagic LC3 lipidation machinery. Science Advances
Journal Article
157 (20), 204802 (2022)
Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions. The Journal of Chemical Physics
Journal Article
11, e81432 (2022)
Sublytic gasdermin-D pores captured in atomistic molecular simulations. eLife
Journal Article
157 (17), 174801 (2022)
TriMem: A parallelized hybrid Monte Carlo software for efficient simulations of lipid membranes. The Journal of Chemical Physics
Journal Article
RNA Captures More Cations than DNA: Insights from Molecular Dynamics Simulations. The Journal of Physical Chemistry B (2022)
Journal Article
119 (39), e2209823119 (2022)
In situ structural analysis reveals membrane shape transitions during autophagosome formation. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
41 (18), e109990 (2022)
Cryo-EM structures of pentameric autoinducer-2 exporter from Escherichia coli reveal its transport mechanism. The EMBO Journal
Journal Article
617, pp. 36 - 41 (2022)
One of the two N-glycans on the human Gb3/CD77 synthase is essential for its activity and allosterically regulates its function. Biochemical and Biophysical Research Communications (Orlando, FL)
Journal Article
13 (32), pp. 7490 - 7496 (2022)
Transition Rates and Efficiency of Collective Variables from Time-Dependent Biased Simulations. The Journal of Physical Chemistry Letters
Journal Article
185 (17), pp. 3201 - 3213 (2022)
Structure of a fully assembled tumor-specific T cell receptor ligated by pMHC. Cell
Journal Article
4 (3), 033097 (2022)
Reversible bond kinetics from single-molecule force spectroscopy experiments close to equilibrium. Physical Review Research
Journal Article
157 (3), 034101 (2022)
Small ionic radii limit time step in Martini 3 molecular dynamics simulations. The Journal of Chemical Physics
Journal Article
50 (10), pp. 5726 - 5739 (2022)
Twisting DNA by salt. Nucleic Acids Research (London)
Journal Article
376 (6598), eabm9506 (2022)
AI-based structure prediction empowers integrative structural analysis of human nuclear pores. Science
Journal Article
82 (11), pp. 2006 - 2020.e8 (2022)
Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes. Molecular Cell
Journal Article
13, 862851 (2022)
Multiple-Allele MHC Class II Epitope Engineering by a Molecular Dynamics-Based Evolution Protocol. Frontiers in immunology
Journal Article
13 (19), pp. 5734 - 5740 (2022)
Angle-dependent strength of a single chemical bond by stereographic force spectroscopy. Chemical Science
Journal Article
9, 826505 (2022)
Combining Coarse-Grained Simulations and Single Molecule Analysis Reveals a Three-State Folding Model of the Guanidine-II Riboswitch. Frontiers in Molecular Biosciences
Journal Article
156 (11), 114501 (2022)
Magnesium force fields for OPC water with accurate solvation, ion-binding, and water-exchange properties: Successful transfer from SPC/E. The Journal of Chemical Physics
Journal Article
13, 1224 (2022)
Co-translational assembly orchestrates competing biogenesis pathways. Nature Communications
Journal Article
2 (3), pp. 673 - 686 (2022)
Global Structure of the Intrinsically Disordered Protein Tau Emerges from Its Local Structure. JACS Au
Journal Article
13 (1), 1022 (2022)
Evidence for a trap-and-flip mechanism in a proton-dependent lipid transporter. Nature Communications
Journal Article
119 (8), e2122030119 (2022)
Tension-dependent stabilization of E-cadherin limits cell-cell contact expansion in zebrafish germ-layer progenitor cells. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
18 (2), pp. 1202 - 1212 (2022)
Artificial Intelligence Resolves Kinetic Pathways of Magnesium Binding to RNA. Journal of Chemical Theory and Computation
Journal Article
41 (3), e108443 (2022)
Disease-linked TDP-43 hyperphosphorylation suppresses TDP-43 condensation and aggregation. EMBO Journal
Journal Article
18 (1), pp. 526 - 537 (2022)
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D. Journal of Chemical Theory and Computation
Journal Article
13 (1), 85 (2022)
Cryo-EM demonstrates the in vitro proliferation of an ex vivo amyloid fibril morphology by seeding. Nature Communications Book Chapter (1)
2022
Book Chapter
2405, pp. 335 - 359. Humana Press (2022)
Computational Evolution Protocol for Peptide Design. In: Methods in Molecular Biology (MIMB), Vol. Thesis - PhD (2)
2022
Thesis - PhD
Molecular Simulations Towards Cell-Scale Processes. Dissertation, 197 pp., Fachbereich Physik, Johann Wolfgang Goethe Universität, Frankfurt am Main (2022)
Thesis - PhD
Metal Cations and Nucleic Acids: Accurate Force Fields and Atomistic Insights from Molecular Dynamics Simulations. Dissertation, 116 pp., Fachbereich Biochemie, Chemie und Pharmazie, Johann Wolfgang Goethe Universität, Frankfurt am Main (2022)
Thesis - Habilitation (1)
2022
Thesis - Habilitation
Integration of experimental data and molecular simulations. Habilitation, 79 pp., Fachbereich Physik, Johann Wolfgang Goethe-Universität Frankfurt, Frankfurt am Main (2022)