Publikationen von Gerhard Hummer
Alle Typen
Zeitschriftenartikel (317)
2017
Zeitschriftenartikel
Molecule Counts in Localization Microscopy with Organic Fluorophores. ChemPhysChem 18 (8), S. 942 - 948 (2017)
Zeitschriftenartikel
Carbon Nanotubes Mediate Fusion of Lipid Vesicles. ACS Nano 11 (2), S. 1273 - 1280 (2017)
Zeitschriftenartikel
Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies. The Journal of Physical Chemistry A 121 (7), S. 1525 - 1530 (2017)
Zeitschriftenartikel
Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP. Proceedings of the National Academy of Sciences of the United States of America 114 (4), S. E438 - E447 (2017)
Zeitschriftenartikel
BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images. Computer Physics Communications 210 (01), S. 163 - 171 (2017)
Zeitschriftenartikel
Helical jackknives control the gates of the double-pore K+ uptake system KtrABs. eLife, S. 1 - 21 (2017)
2016
Zeitschriftenartikel
Model-independent counting of molecules in single-molecule localization microscopy. Molecular Biology of the Cell 27 (22), S. 3637 - 3644 (2016)
Zeitschriftenartikel
Antigenic Peptide Recognition on the Human ABC Transporter TAP Resolved by DNP-Enhanced Solid-State NMR Spectroscopy. Journal of the American Chemical Society 138 (42), S. 13967 - 13974 (2016)
Zeitschriftenartikel
Divergent Diffusion Coefficients in Simulations of Fluids and Lipid Membranes. The Journal of Physical Chemistry B 25 (33), S. 8722 - 8732 (2016)
Zeitschriftenartikel
Kinetic Ductility and Force-Spike Resistance of Proteins from Single-Molecule Force Spectroscopy. Biophysical Journal 111 (4), S. 832 - 840 (2016)
Zeitschriftenartikel
Cardiolipin puts the seal on ATP synthase. Proceedings of the National Academy of Sciences of the United States of America 113 (31), S. 8568 - 8570 (2016)
Zeitschriftenartikel
Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers. The Journal of Physical Chemistry Letters 7 (14), S. 2676 - 2682 (2016)
Zeitschriftenartikel
A Eukaryotic Sensor for Membrane Lipid Saturation. Molecular Cell 63 (1), S. 49 - 59 (2016)
Zeitschriftenartikel
Molecular simulation and modeling of complex I. Biochimica et Biophysica Acta, Bioenergetics 1857 (7), S. 915 - 921 (2016)
Zeitschriftenartikel
F1-ATPase conformational cycle from simultaneous single-molecule FRET and rotation measurements. Proceedings of the National Academy of Sciences of the United States of America 113 (21), S. E2916 - E2924 (2016)
Zeitschriftenartikel
Microscopic interpretation of folding ϕ-values using the transition path ensemble. Proceedings of the National Academy of Sciences of the United States of America 113 (12), S. 3263 - 3268 (2016)
2015
Zeitschriftenartikel
Bayesian ensemble refinement by replica simulations and reweighting. The Journal of Chemical Physics 143 (24), S. 243150-1 - 243150-14 (2015)
Zeitschriftenartikel
Assembly of the MHC I peptideloading complex determined by a conserved ionic lock-switch. Scientific Reports 5, 17341 (2015)
Zeitschriftenartikel
On artifacts in single-molecule force spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 112 (46), S. 14248 - 14253 (2015)
Zeitschriftenartikel
Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science 350 (6259), S. 445 - 450 (2015)
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MERA: a webserver for evaluating backbone torsion angle distributions in dynamic and disordered proteins from NMR data. Journal of Biomolecular NMR 63 (1), S. 85 - 95 (2015)
Zeitschriftenartikel
Elasticity, friction, and pathway of γ-subunit rotation in FoF1-ATP synthase. Proceedings of the National Academy of Sciences of the United States of America 112 (34), S. 10720 - 10725 (2015)
Zeitschriftenartikel
Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models. The Journal of Physical Chemistry B 119 (29), S. 9029 - 9037 (2015)
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Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop. Structure 23 (7), S. 1156 - 1167 (2015)
Zeitschriftenartikel
Accessory NUMM (NDUFS6) subunit harbors a Zn-binding site and is essential for biogenesis of mitochondrial complex I. Proceedings of the National Academy of Sciences of the United States of America 112 (18), S. 5685 - 5690 (2015)
Zeitschriftenartikel
Solution Structure of the Atg1 Complex: Implications for the Architecture of the Phagophore Assembly Site. Structure 23 (5), S. 809 - 818 (2015)
Zeitschriftenartikel
New Perspectives on Proton Pumping in Cellular Respiration. Chemical Reviews 115 (5), S. 2045 - 2222 (2015)
Zeitschriftenartikel
Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer. The Journal of Physical Chemistry B 119 (6), S. 2611 - 2619 (2015)
Zeitschriftenartikel
Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model. Journal of Chemical Theory and Computation 11 (1), S. 276 - 285 (2015)
2014
Zeitschriftenartikel
Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions. The Journal of Chemical Physics 141 (11), S. 114102 - 114117 (2014)
Zeitschriftenartikel
Potassium ions line up. Do K+ ions move in single file through potassium channels? Science Magazine 346 (6207), S. 303 - 303 (2014)
Zeitschriftenartikel
Free-Propagator Reweighting Integrator for Single-Particle Dynamics in Reaction-Diffusion Models of Heterogeneous Protein-Protein Interaction Systems. Physical Review X 4 (3), S. 031037 - 031058 (2014)
Zeitschriftenartikel
A maximum entropy approach to the study of residue-specific backbone angle distributions in α-synuclein, an intrinsically disordered protein. Protein Science 23 (9), S. 1275 - 1290 (2014)
Zeitschriftenartikel
Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I. Proceedings of the National Academy of Sciences of the United States of America 111 (19), S. 6988 - 6993 (2014)
Zeitschriftenartikel
Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein. Nature Chemistry 6 (4), S. 258 - 259 (2014)
Zeitschriftenartikel
Calcium Inhibition of Ribonuclease H1 Two-Metal Ion Catalysis. Journal of the American Chemical Society 136 (8), S. 3137 - 3144 (2014)
Zeitschriftenartikel
Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics. Entropy 16 (1), S. 41 - 61 (2014)
2013
Zeitschriftenartikel
Bayesian analysis of individual electron microscopy images: towards structures of dynamic and heterogeneous biomolecular assemblies. Journal of Structural Biology 184 (3), S. 427 - 437 (2013)
Zeitschriftenartikel
Native contacts determine protein folding mechanisms in atomistic simulations. Proceedings of the National Academy of Sciences of the United States of America 110 (44), S. 17874 - 17879 (2013)
Zeitschriftenartikel
Evolutionary pressure on the topology of protein interface interaction networks. The Journal of Physical Chemistry B 117 (42), S. 13098 - 13106 (2013)
Zeitschriftenartikel
Phosphate release coupled to rotary motion of F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America 110 (41), S. 16468 - 16473 (2013)
Zeitschriftenartikel
Interface-resolved network of protein-protein interactions. PLoS Computational Biology 9 (5), e1003065 (2013)
Zeitschriftenartikel
Atomic-resolution structural information from scattering experiments on macromolecules in solution. Physical Review E 87, 052712 (2013)
Zeitschriftenartikel
The molecular mechanism of substrate engagement and immunosuppressant inhibition of calcineurin. PLoS Biology 11 (2), e1001492 (2013)
2012
Zeitschriftenartikel
Theoretical study of the mechanism of the hydride transfer between ferredoxin-NADP+ reductase and NADP+: the role of Tyr303. Journal of the American Chemical Society 134 (50), S. 20544 - 20553 (2012)
Zeitschriftenartikel
Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography. Proceedings of the National Academy of Sciences of the United States of America 109 (47), S. 19256 - 19261 (2012)
Zeitschriftenartikel
Theory and simulation of ion conduction in the pentameric GLIC channel. Journal of Chemical Theory and Computation 8 (10), S. 3759 - 3768 (2012)
Zeitschriftenartikel
Membrane-elasticity model of Coatless vesicle budding induced by ESCRT complexes. PLoS Computational Biology 8 (10), e1002736 (2012)
Zeitschriftenartikel
Transition path times for DNA and RNA folding from force spectroscopy. Physics 5, 87 (2012)
Zeitschriftenartikel
Pair diffusion, hydrodynamic interactions, and available volume in dense fluids. The Journal of Chemical Physics 137 (3), 034110 (2012)
Zeitschriftenartikel
Drying transition in the hydrophobic gate of the GLIC channel blocks ion conduction. Biophysical Journal 103 (2), S. 219 - 227 (2012)
Zeitschriftenartikel
Characterization of a dynamic string method for the construction of transition pathways in molecular reactions. The Journal of Physical Chemistry B 116 (29), S. 8573 - 8583 (2012)
Zeitschriftenartikel
Entropy of single-file water in (6,6) carbon nanotubes. The Journal of Chemical Physics 137 (4), 044709 (2012)
Zeitschriftenartikel
Solution structure of the ESCRT-I and -II supercomplex: implications for membrane budding and scission. Structure 20 (5), S. 874 - 886 (2012)
Zeitschriftenartikel
Proton-pumping mechanism of cytochrome c oxidase: a kinetic master-equation approach. Biochimica et Biophysica Acta: BBA 1817 (4), S. 526 - 536 (2012)
Zeitschriftenartikel
Stoichiometry of proton translocation by respiratory complex I and its mechanistic implications. Proceedings of the National Academy of Sciences of the United States of America 109 (12), S. 4431 - 4436 (2012)
Zeitschriftenartikel
Convergence and error estimation in free energy calculations using the weighted histogram analysis method. Journal of Computational Chemistry 33 (4), S. 453 - 465 (2012)
2011
Zeitschriftenartikel
Structural basis of p38α regulation by hematopoietic tyrosine phosphatase. Nature Chemical Biology 7 (12), S. 916 - 924 (2011)
Zeitschriftenartikel
Resting and active states of the ERK2:HePTP complex. Journal of the American Chemical Society 133 (43), S. 17138 - 17141 (2011)
Zeitschriftenartikel
Energetics of direct and water-mediated proton-coupled electron transfer. Journal of the American Chemical Society 133 (47), S. 19040 - 19043 (2011)
Zeitschriftenartikel
Diffusion models of protein folding. Physical Chemistry Chemical Physics 13 (38), S. 16902 - 16911 (2011)
Zeitschriftenartikel
Single-file water in nanopores. Physical Chemistry Chemical Physics 13 (34), S. 15403 - 15417 (2011)
Zeitschriftenartikel
Energetics and dynamics of proton transfer reactions along short water wires. Physical Chemistry Chemical Physics 13 (29), S. 13207 - 13215 (2011)
Zeitschriftenartikel
Solution structure of the ESCRT-I complex by small-angle X-ray scattering, EPR, and FRET spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 108 (23), S. 9437 - 9442 (2011)
Zeitschriftenartikel
Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations. Journal of the American Chemical Society 133 (23), S. 8934 - 8941 (2011)
Zeitschriftenartikel
SAXS ensemble refinement of ESCRT-III CHMP3 conformational transitions. Structure 19 (1), S. 109 - 116 (2011)
Zeitschriftenartikel
Nonspecific binding limits the number of proteins in a cell and shapes their interaction networks. Proceedings of the National Academy of Sciences of the United States of America 108 (2), S. 603 - 608 (2011)
Zeitschriftenartikel
Crystal structure and allosteric activation of protein kinase C βII. Cell 144 (1), S. 55 - 66 (2011)
2010
Zeitschriftenartikel
Water in the polar and nonpolar cavities of the protein interleukin-1β. The Journal of Physical Chemistry B 114 (49), S. 16290 - 16297 (2010)
Zeitschriftenartikel
Free energy profiles from single-molecule pulling experiments. Proceedings of the National Academy of Sciences of the United States of America 107 (50), S. 21441 - 21446 (2010)
Zeitschriftenartikel
Pore opening and closing of a pentameric ligand-gated ion channel. Proceedings of the National Academy of Sciences of the United States of America 107 (46), S. 19814 - 19819 (2010)
Zeitschriftenartikel
Under water's influence. Nature Chemistry 2 (11), S. 906 - 907 (2010)
Zeitschriftenartikel
Lubrication by molecularly thin water films confined between nanostructured membranes. The European Physical Journal Special Topics 189 (1), S. 147 - 154 (2010)
Zeitschriftenartikel
Catching a protein in the act. Proceedings of the National Academy of Sciences of the United States of America 107 (6), S. 2381 - 2382 (2010)
Zeitschriftenartikel
Error and efficiency of simulated tempering simulations. The Journal of Chemical Physics 132 (3), 034102 (2010)
Zeitschriftenartikel
Coordinate-dependent diffusion in protein folding. Proceedings of the National Academy of Sciences of the United States of America 107 (3), S. 1088 - 1093 (2010)
Zeitschriftenartikel
Interfacial thermodynamics of confined water near molecularly rough surfaces. Faraday Discussions 146, S. 341 - 352 (2010)
2009
Zeitschriftenartikel
Biological proton pumping in an oscillating electric field. Physical Review Letters 103 (26), 268102 (2009)
Zeitschriftenartikel
Gating transition of pentameric ligand-gated ion channels. Biophysical Journal (Annual Meeting Abstracts) 97 (9), S. 2456 - 2463 (2009)
Zeitschriftenartikel
Error and efficiency of replica exchange molecular dynamics simulations. The Journal of Chemical Physics 131 (16), 165102 (2009)
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Exploration of effective potential landscapes using coarse reverse integration. The Journal of Chemical Physics 131 (13), 134104 (2009)
Zeitschriftenartikel
Mechanism and energetics by which glutamic acid 242 prevents leaks in cytochrome c oxidase. Biochimica et Biophysica Acta (BBA) - General Subjects 1787 (10), S. 1205 - 1214 (2009)
Zeitschriftenartikel
Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H. Journal of Computational Chemistry 30 (11), S. 1634 - 1641 (2009)
Zeitschriftenartikel
Kinetic gating of the proton pump in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America 106 (33), S. 13707 - 13712 (2009)
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Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides. The Journal of Physical Chemistry B 113 (26), S. 9004 - 9015 (2009)
Zeitschriftenartikel
Reactive flux and folding pathways in network models of coarse-grained protein dynamics. The Journal of Chemical Physics 130 (20), 205102 (2009)
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How mitogen-activated protein kinases recognize and phosphorylate their targets: A QM/MM study. Journal of the American Chemical Society 131 (17), S. 6141 - 6148 (2009)
Zeitschriftenartikel
A one-dimensional dipole lattice model for water in narrow nanopores. The Journal of Chemical Physics 130 (15), 154110 (2009)
Zeitschriftenartikel
Hybrid structural model of the complete human ESCRT-0 complex. Structure 17 (3), S. 406 - 416 (2009)
Zeitschriftenartikel
Unfolding the secrets of calmodulin. Science 323 (5914), S. 593 - 594 (2009)
Zeitschriftenartikel
Thermostat artifacts in replica exchange molecular dynamics simulations. Journal of Chemical Theory and Computation 5 (5), S. 1393 - 1399 (2009)
2008
Zeitschriftenartikel
Static and dynamic correlations in water at hydrophobic interfaces. Proceedings of the National Academy of Sciences of the United States of America 105 (51), S. 20130 - 20135 (2008)
Zeitschriftenartikel
Theory, analysis, and interpretation of single-molecule force spectroscopy experiments. Proceedings of the National Academy of Sciences of the United States of America 105 (41), S. 15755 - 15760 (2008)
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Macroscopically ordered water in nanopores. Proceedings of the National Academy of Sciences of the United States of America 105 (36), S. 13218 - 13222 (2008)
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Replica exchange simulations of transient encounter complexes in protein-protein association. Proceedings of the National Academy of Sciences of the United States of America 105 (35), S. 12855 - 12860 (2008)
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Atomistic insights into rhodopsin activation from a dynamic model. Journal of the American Chemical Society 130 (31), S. 10141 - 10149 (2008)
Zeitschriftenartikel
Prevention of leak in the proton pump of cytochrome c oxidase. Biochimica et Biophysica Acta (BBA) - General Subjects 1777 (7-8), S. 890 - 892 (2008)
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Are current molecular dynamics force fields too helical? Biophysical Journal 95 (1), S. L07 - L09 (2008)
Zeitschriftenartikel
A tribute to Attila Szabo. The Journal of Physical Chemistry B 112 (19), S. 5881 - 5882 (2008)
Zeitschriftenartikel
Pulling direction as a reaction coordinate for the mechanical unfolding of single molecules. The Journal of Physical Chemistry B 112 (19), S. 5968 - 5976 (2008)