Journal Article (178)

2018
Journal Article
Warnau, J.; Sharma, V.; Gamiz-Hernandez, A. P.; Di Luca, A.; Haapanen, O.; Vattulainen, I.; Wilkström, M.; Hummer, G.; Kaila, V. R. I.: Redox-coupled quinone dynamics in the respiratory complex I. Proceedings of the National Academy of Sciences of the United States of America 115 (36), pp. E8413 - E8420 (2018)
Journal Article
Hofbauer, H. F.; Gecht, M.; Fischer, S. C.; Seybert, A.; Frangakis, A. S.; Stelzer, E. H. K.; Covino, R.; Hummer, G.; Ernst, R.: The molecular recognition of phosphatidic acid by an amphipathic helix in Opi1. The Journal of Cell Biology: JCB 217 (9), pp. 3109 - 3126 (2018)
Journal Article
Vögele, M.; Köfinger, J.; Hummer, G.: Molecular dynamics simulations of carbon nanotube porins in lipid bilayers. Faraday Discussions 209, pp. 341 - 358 (2018)
Journal Article
Cruz-León, S.; Vázquez-Mayagoitia, A.; Melchionna, S.; Schwierz, N.; Fyta, M.: Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations. The Journal of Physical Chemistry B 122 (32), pp. 7915 - 7928 (2018)
Journal Article
Gränz, M.; Erlenbach, N.; Spindler, P.; Gophane, D. B.; Stelzl, L. S.; Sigurdsson, S. T.; Prisner, T. F.: Dynamics of Nucleic Acids at Room Temperature Revealed by Pulsed EPR Spectroscopy. Angewandte Chemie International Edition 57 (33), pp. 10540 - 10543 (2018)
Journal Article
Covino, R.; Hummer, G.; Ernst, R.: Integrated Functions of Membrane Property Sensors and a Hidden Side of the Unfolded Protein Response. Molecular Cell 71 (3), pp. 458 - 467 (2018)
Journal Article
Vögele, M.; Köfinger, J.; Hummer, G.: Hydrodynamics of Diffusion in Lipid Membrane Simulations. Physical Review Letters 120 (26), 268104 (2018)
Journal Article
De Vos, O.; Venable, R. M.; Van Hecke, T.; Hummer, G.; Pastor, R. W.; Ghysels, A.: Membrane Permeability: Characteristic Times and Lengths for Oxygen and a Simulation-Based Test of the Inhomogeneous Solubility-Diffusion Model. Journal of Chemical Theory and Computation 14 (7), pp. 3811 - 3824 (2018)
Journal Article
Linke, M.; Köfinger, J.; Hummer, G.: Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters 9 (11), pp. 2874 - 2878 (2018)
Journal Article
Linke, M.; Köfinger, J.; Hummer, G.: Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations. The Journal of Physical Chemistry B 122 (21), pp. 5630 - 5639 (2018)
Journal Article
Ardevol, A.; Hummer, G.: Retinal isomerization and water-pore formation in channelrhodopsin-2. Proceedings of the National Academy of Sciences of the United States of America 115 (14), pp. 3557 - 3562 (2018)
Journal Article
Cossio, P.; Hummer, G.: Likelihood-based structural analysis of electron microscopy images. Current Opinion in Structural Biology 49, pp. 162 - 168 (2018)
Journal Article
Cossio, P.; Hummer, G.; Szabo, A.: Transition paths in single-molecule force spectroscopy. The Journal of Chemical Physics 148 (12), 123309 (2018)
Journal Article
Rossini, E.; Bochevarov, A. D.; Knapp, E. W.: Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol. ACS Omega 3 (2), pp. 1653 - 1662 (2018)
Journal Article
Mamatkulov, S.; Schwierz, N.: Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties. The Journal of Chemical Physics 148 (7), 074504 (2018)
Journal Article
Bahrami, A. H.; Weikl, T. R.: Curvature-Mediated Assembly of Janus Nanoparticles on Membrane Vesicles. Nano Letters 18 (2), pp. 1259 - 1263 (2018)
Journal Article
Ramírez, A. S.; Boilevin, J.; Mehdipour, A. R.; Hummer, G.; Darbre, T.; Reymond, J.-L.; Locher, K. P.: Structural basis of the molecular ruler mechanism of a bacterial glycosyltransferase. Nature Communications 9, 445 (2018)
Journal Article
Sebastián, M.; Anoz-Carbonell, E.; Gracia, B.; Cossio, P.; Aínsa, J. A.; Lans, I.; Medina, M.: Discovery of antimicrobial compounds targeting bacterial type FAD synthetases. Journal of Enzyme Inhibition and Medicinal Chemistry 33 (1), pp. 241 - 254 (2018)
2017
Journal Article
D'Imprima, E.; Salzer, R.; Bhaskara, R. M.; Sánchez, R.; Rose, I.; Kirchner, L.; Hummer, G.; Kühlbrandt, W.; Vonck, J.; Averhoff, B.: Cryo-EM structure of the bifunctional secretin complex of Thermus thermophilus. eLife 6, 10.7554/eLife.30483 (2017)
Journal Article
Stelzl, L. S.; Kells, A.; Rosta, E.; Hummer, G.: Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations. Journal of Chemical Theory and Computation 13 (12), pp. 6328 - 6342 (2017)
Journal Article
Lazaridis, T.; Hummer, G.: Classical Molecular Dynamics with Mobile Protons. Journal of Chemical Information and Modeling 57 (11), pp. 2833 - 2845 (2017)
Journal Article
Bahrami, A. H.; Lin, M. G.; Ren, X.; Hurley, J. H.; Hummer, G.: Scaffolding the cup-shaped double membrane in autophagy. PLoS Computational Biology 13 (10), e1005817 (2017)
Journal Article
Jung, H.; Okazaki, K.-i.; Hummer, G.: Transition path sampling of rare events by shooting from the top. The Journal of Chemical Physics 147 (15), 152716 (2017)
Journal Article
Leahy, C. T.; Kells, A.; Hummer, G.; Buchete, N.-V.; Rosta, E.: Peptide dimerization-dissociation rates from replica exchange molecular dynamics. The Journal of Chemical Physics 147 (15), 152725 (2017)
Journal Article
Martini, L.; Covino, R.; Hummer, G.; Buchete, N.-V.; Rosta, E.: Variational Identification of Markovian Transition States. Physical Review X 7 (3), 031060 (2017)
Journal Article
Bahrami, A. H.; Hummer, G.: Formation and Stability of Lipid Membrane Nanotubes. ACS Nano 11 (9), pp. 9558 - 9565 (2017)
Journal Article
Sharma, V.; Belevich, G.; Gamiz-Hernandez, A. P.; Róg, T.; Vattulainen, I.; Verkhovskaya, M. L.; Wikström, M.; Hummer, G.; Kaila, V. R.I.: Redox-induced activation of the proton pump in the respiratory complex I. Proceedings of the National Academy of Sciences of the United States of America 112 (37), pp. 11571 - 11576 (2017)
Journal Article
Stelzl, L. S.; Erlenbach, N.; Heinz, M.; Prisner, T. F.; Hummer, G.: Resolving the Conformational Dynamics of DNA with Ångstrom Resolution by Pulsed Electron–Electron Double Resonance and Molecular Dynamics. Journal of the American Chemical Society 139 (34), pp. 11674 - 11677 (2017)
Journal Article
Halbleib, K.; Pesek, K.; Covino, R.; Hofbauer, H. F.; Wunnicke, D.; Hänelt, I.; Hummer, G.; Ernst, R.: Activation of the Unfolded Protein Response by Lipid Bilayer Stress. Molecular Cell 67 (4), pp. 673 - 684 (2017)
Journal Article
Stelzl, L. S.; Hummer, G.: Kinetics from Replica Exchange Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 13 (8), pp. 3927 - 3935 (2017)
Journal Article
Chiavazzo, E.; Covino, R.; Coifman, R. R.; Gear, C. W.; Georgiou, A. S.; Hummer, G.; Kevrekidis, I. G.: Intrinsic map dynamics exploration for uncharted effective free-energy landscapes. Proceedings of the National Academy of Sciences of the United States of America 114 (28), pp. E5494 - E5503 (2017)
Journal Article
Malinverni, D.; Jost-Lopez, A.; De Los Rios, P.; Hummer, G.; Barducci, A.: Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and coevolutionary sequence analysis. eLife 6, e23471 (2017)
Journal Article
Ghysels, A.; Venables, R. M.; Pastor, R. W.; Hummer, G.: Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes. Journal of Chemical Theory and Computation 13 (6), pp. 2962 - 2976 (2017)
Journal Article
Reichel, K.; Fisette, O.; Braun, T.; Lange, O.; Hummer, G.; Schäfer, L. V.: Systematic evaluation of CS‐Rosetta for membrane protein structure prediction with sparse NOE restraints. Proteins: Structure, Function, and Bioinformatics 85 (5), pp. 812 - 826 (2017)
Journal Article
Hummer, G.; Szabo, A.: Dynamics of the Orientational Factor in Fluorescence Resonance Energy Transfer. The Journal of Physical Chemistry B 121 (15), pp. 3331 - 3339 (2017)
Journal Article
Karathanasis, C.; Frick, F.; Hummer, G.; Heilemann, M.: Molecule Counts in Localization Microscopy with Organic Fluorophores. ChemPhysChem 18 (8), pp. 942 - 948 (2017)
Journal Article
Bhaskara, R.; Linker, S. M.; Vögele, M.; Köfinger, J.; Hummer, G.: Carbon Nanotubes Mediate Fusion of Lipid Vesicles. ACS Nano 11 (2), pp. 1273 - 1280 (2017)
Journal Article
Simonson, T.; Hummer, G.; Roux, B.: Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies. The Journal of Physical Chemistry A 121 (7), pp. 1525 - 1530 (2017)
Journal Article
Schwierz, N.; Frost, C. V.; Geissler, P. L.; Zacharias, M.: From Aβ Filament to Fibril: Molecular Mechanism of Surface-Activated Secondary Nucleation from All-Atom MD Simulations. The Journal of Physical Chemistry B 121 (4), pp. 671 - 682 (2017)
Journal Article
Nöll, A.; Christoph, T.; Herbring, V.; Zollmann, T.; Barth, K.; Mehdipour, A. R.; Tomasiak, T. M.; Brüchert, S.; Joseph, B.; Abele, R. et al.; Oliéric, V.; Wang, M.; Diederichs, K.; Hummer, G.; Stroud, R. M.; Pos, K. M.; Tampé, R.: 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), pp. E438 - E447 (2017)
Journal Article
Cossio, P.; Rohr, D.; Baruffa, F.; Rampp, M.; Lindenstruth, V.; Hummer, G.: BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images. Computer Physics Communications 210 (01), pp. 163 - 171 (2017)
Journal Article
Diskowski, M.; Mehdipour, A. R.; Wunnicke, D.; Mills, D. J.; Mikusevic, V.; Bärland, N.; Hoffmann, J.; Morgner, N.; Steinhoff, H.-J.; Hummer, G.: Helical jackknives control the gates of the double-pore K+ uptake system KtrABs. eLife, pp. 1 - 21 (2017)
2016
Journal Article
Hummer, G.; Fricke, F.; Heilemann, M.: Model-independent counting of molecules in single-molecule localization microscopy. Molecular Biology of the Cell 27 (22), pp. 3637 - 3644 (2016)
Journal Article
Lehnert, E.; Mao, J.; Mehdipour, A. R.; Hummer, G.; Abele, R.; Glaubitz, C.; Tampé, R.: 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), pp. 13967 - 13974 (2016)
Journal Article
Vögele, M.; Hummer, G.: Divergent Diffusion Coefficients in Simulations of Fluids and Lipid Membranes. The Journal of Physical Chemistry B 25 (33), pp. 8722 - 8732 (2016)
Journal Article
Cossio, P.; Hummer, G.; Szabo, A.: Kinetic Ductility and Force-Spike Resistance of Proteins from Single-Molecule Force Spectroscopy. Biophysical Journal 111 (4), pp. 832 - 840 (2016)
Journal Article
Mehdipour, A. R.; Hummer, G.: Cardiolipin puts the seal on ATP synthase. Proceedings of the National Academy of Sciences of the United States of America 113 (31), pp. 8568 - 8570 (2016)
Journal Article
Leahy, C. T.; Murphy, R. D.; Hummer, G.; Rosta, E.; Buchete, N.-V.: Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers. The Journal of Physical Chemistry Letters 7 (14), pp. 2676 - 2682 (2016)
Journal Article
Covino, R.; Ballweg, S.; Stordeur, C.; Michaelis, J. B.; Puth, K.; Wernig, F.; Bahrami, A. H.; Ernst, A. M.; Hummer, G.; Ernst, R.: A Eukaryotic Sensor for Membrane Lipid Saturation. Molecular Cell 63 (1), pp. 49 - 59 (2016)
Journal Article
Hummer, G.; Wikström, M.: Molecular simulation and modeling of complex I. Biochimica et Biophysica Acta, Bioenergetics 1857 (7), pp. 915 - 921 (2016)
Journal Article
Sugawa, M.; Okazaki, K.-i.; Kobayashi, M.; Matsui, T.; Hummer, G.; Masaike, T.; Nishizaka, T.: 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), pp. E2916 - E2924 (2016)
Journal Article
Best, R.; Hummer, G.: 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), pp. 3263 - 3268 (2016)
2015
Journal Article
Hummer, G.; Köfinger, J.: Bayesian ensemble refinement by replica simulations and reweighting. The Journal of Chemical Physics 143 (24), pp. 243150-1 - 243150-14 (2015)
Journal Article
Vögele, M.; Holm, C.; Smiatek, J.: Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium). The Journal of Chemical Physics 143, pp. 243151-1 - 243151-8 (2015)
Journal Article
Blees, A.; Reichel, K.; Trowitzsch, S.; Fisette, O.; Bock, C.; Abele, R.; Hummer, G.; Schäfer, L. V.; Tampé, R.: Assembly of the MHC I peptideloading complex determined by a conserved ionic lock-switch. Scientific Reports 5, 17341 (2015)
Journal Article
Cossio, P.; Hummer, G.; Szabo, A.: On artifacts in single-molecule force spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 112 (46), pp. 14248 - 14253 (2015)
Journal Article
Barends, T. R.M.; Foucar, L.; Ardevol, A.; Nass, K.; Aquila, A.; Botha, S.; Doak, R. B.; Falahati, K.; Hartmann, E.; Hilpert, M. et al.; Heinz, M.; Hoffmann, M. C.; Köfinger, J.; Koglin, J. E.; Kovacsova, G.; Liang, M.; Milathianaki, D.; Lemke, H. T.; Reinstein, J.; Roome, C. M.; Shoeman, R. L.; Williams, G. J.; Burghardt, I.; Hummer, G.; Boutet, S.; Schlichting, I.: Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science 350 (6259), pp. 445 - 450 (2015)
Journal Article
Mantsyzov, A. B.; Shen, Y.; Lee, J. H.; Hummer, G.; Bax, A.: MERA: a webserver for evaluating backbone torsion angle distributions in dynamic and disordered proteins from NMR data. Journal of Biomolecular NMR 63 (1), pp. 85 - 95 (2015)
Journal Article
Okazaki, K.-i.; Hummer, G.: 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), pp. 10720 - 10725 (2015)
Journal Article
Hummer, G.; Szabo, A.: Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models. The Journal of Physical Chemistry B 119 (29), pp. 9029 - 9037 (2015)
Journal Article
Sali, A.; Berman, H. M.; Schwede, T.; Trewhella, J.; Kleywegt, G.; Burley, S. K.; Markley, J.; Nakamura, H.; Adams, P.; Bonvin, A. M.J.J. et al.; Chiu, W.; Dal Peraro, M.; Di Maio, F.; Ferrin, T. E.; Grünewald, K.; Gutmanas, A.; Henderson, R.; Hummer, G.; Iwasaki, K.; Johnson, G.; Lawson, C. L.; Meiler, J.; Marti-Renom, M. A.; Montelione, G. T.; Nilges, M.; Nussinov, R.; Patwardhan, A.; Rappsilber, J.; Read, R. J.; Saibil, H.; Schröder, G. F.; Schwieters, C. D.; Seidel, C. A.M.; Svergun, D.; Topf, M.; Ulrich, E. L.; Velankar, S.; Westbrook, J. D.: Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop. Structure 23 (7), pp. 1156 - 1167 (2015)
Journal Article
Craveur, P.; Joseph, A. P.; Esque, J.; Narwani, T. J.; Noël, F.; Shinada, N.; Goguet, M.; Leonard, S.; Poulain, P.; Bertrand, O. et al.; Faure, G.; Rebehmed, J.; Ghozlane, A.; Swapna, L. S.; Bhaskara, R.; Barnoud, J.; Téletchéa, S.; Jallu, V.; Cerny, J.; Schneider, B.; Etchebest, C.; Srinivasan, N.; Gelly, J.-C.; de Brevern, A. G.: Protein flexibility in the light of structural alphabets. Frontiers in Molecular Biosciences 2, 20 (2015)
Journal Article
Kmita, K.; Wirth, C.; Warnau, J.; Guerrero-Castillo, S.; Hunte, C.; Hummer, G.; Kaila, V. R.I.; Zwicker, K.; Brandt, U.; Zickermann, V.: 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), pp. 5685 - 5690 (2015)
Journal Article
Köfinger, J.; Ragusa, M. J.; Lee, I.-H.; Hummer, G.; Hurley, J. H.: Solution Structure of the Atg1 Complex: Implications for the Architecture of the Phagophore Assembly Site. Structure 23 (5), pp. 809 - 818 (2015)
Journal Article
Wikström, M.; Sharma, V.; Kaila, V. R.I.; Hosler, J. P.; Hummer, G.: New Perspectives on Proton Pumping in Cellular Respiration. Chemical Reviews 115 (5), pp. 2045 - 2222 (2015)
Journal Article
Gamiz-Hernandez, A. P.; Magomedov, A.; Hummer, G.; Kaila, V. R.I.: Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer. The Journal of Physical Chemistry B 119 (6), pp. 2611 - 2619 (2015)
Journal Article
Rosta, E.; Hummer, G.: Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model. Journal of Chemical Theory and Computation 11 (1), pp. 276 - 285 (2015)
2014
Journal Article
Nedialkova, L. V.; Amat, M. A.; Kevrekidis, I. G.; Hummer, G.: Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions. The Journal of Chemical Physics 141 (11), pp. 114102 - 114117 (2014)
Journal Article
Hummer, G.: Potassium ions line up. Do K+ ions move in single file through potassium channels? Science Magazine 346 (6207), p. 303 - 303 (2014)
Journal Article
Johnson, M. E.; Hummer, G.: Free-Propagator Reweighting Integrator for Single-Particle Dynamics in Reaction-Diffusion Models of Heterogeneous Protein-Protein Interaction Systems. Physical Review X 4 (3), pp. 031037 - 031058 (2014)
Journal Article
Mantsyzov, A. B.; Maltsev, A. S.; Ying, J.; Shen, Y.; Hummer, G.; Bax, A.: A maximum entropy approach to the study of residue-specific backbone angle distributions in α-synuclein, an intrinsically disordered protein. Protein Science 23 (9), pp. 1275 - 1290 (2014)
Journal Article
Kaila, V. R.I.; Wikström, M.; Hummer, G.: 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), pp. 6988 - 6993 (2014)
Journal Article
Kaila, V. R.I.; Schotte, F.; Cho, H. S.; Hummer, G.; Anfinrud, P. A.: Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein. Nature Chemistry 6 (4), pp. 258 - 259 (2014)
Journal Article
Rosta, E.; Yang, W.; Hummer, G.: Calcium Inhibition of Ribonuclease H1 Two-Metal Ion Catalysis. Journal of the American Chemical Society 136 (8), pp. 3137 - 3144 (2014)
Journal Article
Ceballos, J. A.; Giraldo, M. A.; Cossio, P.: Effects of a disulfide bridge prior to amyloid formation of the ABRI peptide. RSC Advances 4, pp. 36923 - 36928 (2014)
Journal Article
Hummer, G.; Dellago, C.: Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics. Entropy 16 (1), pp. 41 - 61 (2014)
2013
Journal Article
Cossio, P.; Hummer, G.: Bayesian analysis of individual electron microscopy images: towards structures of dynamic and heterogeneous biomolecular assemblies. Journal of Structural Biology 184 (3), pp. 427 - 437 (2013)
Journal Article
Best, R. B.; Hummer, G.; Eaton, W. A.: Native contacts determine protein folding mechanisms in atomistic simulations. Proceedings of the National Academy of Sciences of the United States of America 110 (44), pp. 17874 - 17879 (2013)
Journal Article
Okazaki, K.-i.; Hummer, G.: Phosphate release coupled to rotary motion of F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America 110 (41), pp. 16468 - 16473 (2013)

Book Chapter (2)

2022
Book Chapter
Ochoa, R.; Soler, M. A.; Gladich, I.; Battisti, A.; Minovski, N.; Rodriguez, A.; Fortuna, S.; Cossio, P.; Laio, A.: Computational Evolution Protocol for Peptide Design. In: Methods in Molecular Biology (MIMB), Vol. 2405, pp. 335 - 359. Humana Press (2022)
2019
Book Chapter
Köfinger, J.; Rózycki, B.; Hummer, G.: Inferring Structural Ensembles of Flexible and Dynamic Macromolecules Using Bayesian, Maximum Entropy, and Minimal-Ensemble Refinement Methods. In: Methods in Molecular Biology, Vol. 2022, pp. 341 - 352. Springer (2019)

Conference Paper (3)

2020
Conference Paper
Ochoa, R.; Laio, A.; Cossio, P.: Computational Design of Peptides Bound to the Major Histocompatibility Complex Class II. 64th Annual Meeting of the Biophysical-Society, San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal 118 (3), Supplement 1 Ed., p. 359A (2020)
Conference Paper
Karathanasis, C.; Baldering, T. N.; Boeger, C.; Harwardt, M.-L. I. E.; Li, Y.; Schroeder, M. S.; Deussner-Helfmann, N. S.; Glaesmann, M.; Malkusch, S.; Dietz, M. S. et al.; Hafner, A.-S.; Schuman, E.; Hummer, G.; Heilemann, M.: Quantitative single-molecule localization microscopy reports on protein numbers in signaling protein complexes. In: Proceedings of SPIE: Single molecule spectroscopy and superresolution imaging XIII, Vol. 11246, UNSP 112460N (Eds. Gregor, I.; Koberling, F.; Erdmann, R.). SPIE BIOS, San Francisco, Carlifornia, United States, February 01, 2020 - February 02, 2020. Spie-Int Soc Optical Engineering, Bellingham (2020)
2017
Conference Paper
Krüger, C.; Fricke, F.; Karathanasis, C.; Dietz, M. S.; Malkusch, S.; Hummer, G.; Heilemann, M.: Molecular counting of membrane receptor subunits with single-molecule localization microscopy. In: Proceedings SPIE 10071, Single Molecule Spectroscopy and Superresolution Imaging X, Vol. 10071, 100710K. SPIE BiOS, 2017, San Francisco, California, United States, January 28, 2017 - February 02, 2017. (2017)

Thesis - PhD (7)

2022
Thesis - PhD
Cruz-León, S.: 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)
2021
Thesis - PhD
Siggel, M.: Shaping and Remodeling of Biological Membranes. Dissertation, 180 pp., Fachbereich Physik, Johann Wolfgang Goethe Universität, Frankfurt am Main (2021)
2020
Thesis - PhD
Linke, M.: Methods for Simulation and Calculation of Diffusion. Dissertation, 162 pp., Fachbereich Physik, Johann Wolfgang Goethe-Universität Frankfurt, Frankfurt am Main (2020)
2019
Thesis - PhD
Warnau, J.: Computational Studies of Membrane-bound Proteins Na+/H+-Antiporter and Respiratory Complex I. Dissertation, 97 pp., Fakultät für Chemie, Technische Universität München, Garching bei München (2019)
Thesis - PhD
Vögele, M.: Theory and Simulation of Diffusion and Self-Assembly in Lipid Membranes. Dissertation, 242 pp., Fachbereich 13 (Physik), Goethe-Universität Frankfurt, Frankfurt am Main (2019)
2017
Thesis - PhD
Reichel, K.: Computational Modeling of Membrane Proteins with Sparse Experimental Data. Dissertation, 179 pp., Fachbereich Biochemie, Chemie, Pharmazie, Johann Wolfgang Goethe-Universität Frankfurt, Frankfurt am Main (2017)
2015
Thesis - PhD
Mehdipour, A. R.: Computational study of transport mechanism in LeuT fold transporters. Dissertation, 187 pp., Fachbereich Biochemie, Chemie und Pharmazie, Goethe Universität, Frankfurt am Main (2015)

Thesis - Master (9)

2019
Thesis - Master
Gemeinhardt, T. M.: Transport mechanism of the SLC23 transporter family. Master, 114 pp., Fachbereich 14 (Biochemie, Chemie, Pharmazie), Goethe-Universität Frankfurt, Frankfurt am Main (2019)
Thesis - Master
Jung, H.: Automatically discovering molecular reaction mechanisms. Master, 96 pp., Fachbereich Physik, Johann Wolfgang Goethe-Universität Frankfurt, Frankfurt am Main (2019)
2018
Thesis - Master
Quoika, P.: Thermodynamic and structural properties of dense protein solutions. Master, 145 pp., Fachbereich Physik, Goethe-Universität Frankfurt, Frankfurt am Main (2018)
2017
Thesis - Master
Schulz, L.: Lead discovery from the mycobacterial ATP synthase Fo rotor ring and characterisation of its binding site. Master, 75 pp., Goethe-Universität Frankfurt, Frankfurt am Main (2017)
Thesis - Master
Grotz, K. K.: Conformational Dynamics of Single-Stranded Nucleic Acids - A Comparison of Molecular Dynamics Simulations to Single-Molecule FRET Experiments. Master, 102 pp., Goethe-Universität Frankfurt, Fachbereich Physik, Frankfurt am Main (2017)
Thesis - Master
Linker, S. M.: Predicting Drug-Fragment Binding Sites with Molecular Dynamics Simulations and Markov State Models. Master, 97 pp., Goethe-Universität Frankfurt, Frankfurt am Main (2017)
Thesis - Master
Gecht, M.: Biophysical analysis of a membrane sensing amphipathic helix in vitro and in silico. Master, 89 pp., Fachbereich Biochemie, Chemie, Pharmazie, Johann Wolfgang Goethe-Universität Frankfurt, Frankfurt am Main (2017)
2015
Thesis - Master
Heinz, M.: Protein Ligand Dynamics in Myoglobin. Master, 66 pp., Institut für Physikalische und Theoretische Chemie, Goethe-Universität Frankfurt, Frankfurt am Main (2015)
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