Zeitschriftenartikel (356)

2002
Zeitschriftenartikel
Berezhkovskii, A.; Hummer, G.: Single-file transport of water molecules through a carbon nanotube. Physical Review Letters 89 (6), 064503 (2002)
Zeitschriftenartikel
Yeh, I.-C.; Hummer, G.: Peptide loop-closure kinetics from microsecond molecular dynamics simulations in explicit solvent. Journal of the American Chemical Society 124 (23), S. 6563 - 6568 (2002)
Zeitschriftenartikel
Siebert, X.; Hummer, G.: Hydrophobicity maps of the N-peptide coiled coil of HIV-1 gp41. Biochemistry 41 (9), S. 2956 - 2961 (2002)
Zeitschriftenartikel
Hummer, G.: Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration. Molecular Simulation 28 (1-2), S. 81 - 90 (2002)
2001
Zeitschriftenartikel
Hummer, G.; Rasaiah, J. C.; Noworyta, J. P.: Water conduction through the hydrophobic channel of a carbon nanotube. Nature 414 (6860), S. 188 - 190 (2001)
Zeitschriftenartikel
Hummer, G.: Fast-growth thermodynamic integration: Error and efficiency analysis. The Journal of Chemical Physics 114 (17), S. 7330 - 7337 (2001)
Zeitschriftenartikel
Hummer, G.; Szabo, A.: Free energy reconstruction from nonequilibrium single-molecule pulling experiments. Proceedings of the National Academy of Sciences of the United States of America 98 (7), S. 3658 - 3661 (2001)
Zeitschriftenartikel
Hummer, G.; García, A. E.; Garde, S.: Helix nucleation kinetics from molecular simulations in explicit solvent. Proteins: Structure, Function, and Genetics 42 (1), S. 77 - 84 (2001)
2000
Zeitschriftenartikel
Hummer, G.; García, A. E.; Garde, S.: Conformational diffusion and helix formation kinetics. Physical Review Letters 85 (12), S. 2637 - 2640 (2000)
Zeitschriftenartikel
Hummer, G.; Garde, S.; Garcı́a, A. E.; Pratt, L. R.: New perspectives on hydrophobic effects. Chemical Physics 258 (2), S. 349 - 370 (2000)
Zeitschriftenartikel
Backgren, C.; Hummer, G.; Wikström, M.; Puustinen, A.: Proton translocation by cytochrome c oxidase can take place without the conserved glutamic acid in subunit I. Biochemistry 39 (27), S. 7863 - 7867 (2000)
Zeitschriftenartikel
García, A. E.; Hummer, G.: Water penetration and escape in proteins. Proteins: Structure, Function, and Genetics 38 (3), S. 261 - 272 (2000)
Zeitschriftenartikel
Rempe, S. B.; Pratt, L. R.; Hummer, G.; Kress, J. D.; Martin, R. L.; Redondo, A.: The Hydration Number of Li+ in Liquid Water. Journal of the American Chemical Society 122 (5), S. 966 - 967 (2000)
Zeitschriftenartikel
Garde, S.; Khare, R.; Hummer, G.: Microscopic density fluctuations and solvation in polymeric fluids. The Journal of Chemical Physics 112 (3), S. 1574 - 1578 (2000)
1999
Zeitschriftenartikel
Ashbaugh, H. S.; Garde, S.; Hummer, G.; Kaler, E. W.; Paulaitis, M. E.: Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes. Biophysical Journal (Annual Meeting Abstracts) 77 (2), S. 645 - 654 (1999)
Zeitschriftenartikel
García, A. E.; Hummer, G.: Conformational dynamics of cytochrome c: Correlation to hydrogen exchange. Proteins: Structure, Function, and Genetics 36 (2), S. 175 - 191 (1999)
Zeitschriftenartikel
Hummer, G.: Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models. Journal of the American Chemical Society 121 (26), S. 6299 - 6305 (1999)
Zeitschriftenartikel
Gomez, M. A.; Pratt, L. R.; Hummer, G.; Garde, S.: Molecular realism in default models for information theories of hydrophobic effects. The Journal of Physical Chemistry B 103 (18), S. 3520 - 3523 (1999)
Zeitschriftenartikel
Garde, S.; Garcı́a, A. E.; Pratt, L. R.; Hummer, G.: Temperature dependence of the solubility of non-polar gases in water. Biophysical Chemistry 78 (1), S. 21 - 32 (1999)
1998
Zeitschriftenartikel
Hummer, G.; Garde, S.; Garcia, A. E.; Paulaitis, M. E.; Pratt, L. R.: Hydrophobic Effects on a Molecular Scale. The Journal of Physical Chemistry B 102, S. 10469 - 10489 (1998)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; García, A. E.: Molecular Theories and Simulation of Ions and Polar Molecules in Water. The Journal of Physical Chemistry A 102 (41), S. 7885 - 7895 (1998)
Zeitschriftenartikel
Hummer, G.; Grønbech-Jensen, N.; Neumann, M.: Pressure calculation in polar and charged systems using Ewald summation: Results for the extended simple point charge model of water. The Journal of Chemical Physics 109 (7), S. 2791 - 2797 (1998)
Zeitschriftenartikel
Pomès, R.; Hummer, G.; Wikström, M.: Structure and dynamics of a proton shuttle in cytochrome c oxidase. Biochimica et Biophysica Acta, Bioenergetics 1365 (1), S. 255 - 260 (1998)
Zeitschriftenartikel
Hummer, G.; Garde, S.: Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water. Physical Review Letters 80 (19), S. 4193 - 4196 (1998)
Zeitschriftenartikel
Hummer, G.; Garde, S.; García, A. E.; Paulaitis, M. E.; Pratt, L. R.: The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins. Proceedings of the National Academy of Sciences of the United States of America 95 (4), S. 1552 - 1555 (1998)
Zeitschriftenartikel
Garde, S.; Hummer, G.; Paulaitis, M. E.: Free energy of hydration of a molecular ionic solute: Tetramethylammonium ion. The Journal of Chemical Physics 108 (4), S. 1552 - 1561 (1998)
1997
Zeitschriftenartikel
Grøbech-Jensen, N.; Hummer, G.; Beardmore, K. M.: Lekner summation of Coulomb interactions in partially periodic systems. Molecular Physics 92 (5), S. 941 - 946 (1997)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; García, A. E.: Ion sizes and finite-size corrections for ionic-solvation free energies. The Journal of Chemical Physics 107 (21), S. 9275 - 9277 (1997)
Zeitschriftenartikel
García, A. E.; Blumenfeld, R.; Hummer, G.; Krumhansl, J. A.: Multi-basin dynamics of a protein in a crystal environment. Physica D: Nonlinear Phenomena 107 (2), S. 225 - 239 (1997)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; García, A. E.: Multistate Gaussian Model for Electrostatic Solvation Free Energies. Journal of the American Chemical Society 119 (36), S. 8523 - 8527 (1997)
Zeitschriftenartikel
Riistama, S.; Hummer, G.; Puustinen, A.; Brian Dyer, R.; Woodruff, W. H.; Wikström, M.: Bound water in the proton translocation mechanism of the haem-copper oxidases. FEBS Letters 414 (2), S. 275 - 280 (1997)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; García, A. E.; Berne, B. J.; Rick, S. W.: Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules. The Journal of Physical Chemistry B 101 (16), S. 3017 - 3020 (1997)
Zeitschriftenartikel
Oprea, T. I.; Hummer, G.; Garcia, A. E.: Identification of a functional water channel in cytochrome P450 enzymes. Proceedings of the National Academy of Sciences of the United States of America 94 (6), S. 2133 - 2138 (1997)
Zeitschriftenartikel
García, A. E.; Hummer, G.; Soumpasis, D. M.: Hydration of an α-Helical peptide: comparison of theory and molecular dynamics simulation. Proteins: Structure, Function, and Bioinformatics 27 (4), S. 471 - 480 (1997)
Zeitschriftenartikel
Pratt, L. R.; Tawa, G. J.; Hummer, G.; García, A. E.; Corcelli, S. A.: Boundary integral methods for the Poisson equation of continuum dielectric solvation models. International Journal of Quantum Chemistry 64 (1), S. 121 - 141 (1997)
1996
Zeitschriftenartikel
Garde, S.; Hummer, G.; García, A. E.; Paulaitis, M. E.; Pratt, L. R.: Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding. Physical Review Letters 77 (24), S. 4966 - 4968 (1996)
Zeitschriftenartikel
Hummer, G.; Garde, S.; García, A. E.; Pohorille, A.; Pratt, L. R.: An information theory model of hydrophobic interactions. Proceedings of the National Academy of Sciences of the United States of America 93 (17), S. 8951 - 8955 (1996)
Zeitschriftenartikel
Hummer, G.; Szabo, A.: Calculation of free‐energy differences from computer simulations of initial and final states. The Journal of Chemical Physics 105 (5), S. 2004 - 2010 (1996)
Zeitschriftenartikel
Tung, C.-S.; Oprea, T. I.; Hummer, G.; García, A. E.: Three-dimensional model of a selective theophylline-binding RNA molecule. Journal of Molecular Recognition 9 (4), S. 275 - 286 (1996)
Zeitschriftenartikel
Garde, S.; Hummer, G.; García, A. E.; Pratt, L. R.; Paulaitis, M. E.: Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes. Physical Review E 53 (5), S. R4310 - R4313 (1996)
Zeitschriftenartikel
Garde, S.; Hummer, G.; E. Paulaitis, M.: Hydrophobic interactions: conformational equilibria and the association of non-polar molecules in water. Faraday Discussions 103, S. 125 - 139 (1996)
Zeitschriftenartikel
Garde, S.; Hummer, G.; Paulaitis, M. E.; Garcia, A. E.: Hydration of Biological Macromolecules: From Small Solutes to Proteins and Nucleic Acids. MRS Online Proceedings Library (OPL) 463 (1996)
Zeitschriftenartikel
Hummer, G.: Electrostatic potential of a homogeneously charged square and cube in two and three dimensions. Journal of Electrostatics 36 (3), S. 285 - 291 (1996)
Zeitschriftenartikel
Hummer, G.; E. García, A.; Soumpasis, D. M.: A statistical mechanical description of biomolecular hydration. Faraday Discussions 103, S. 175 - 189 (1996)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; García, A. E.: Free Energy of Ionic Hydration. The Journal of Physical Chemistry 100 (4), S. 1206 - 1215 (1996)
1995
Zeitschriftenartikel
Hummer, G.; García, A. E.; Soumpasis, D. M.: Hydration of nucleic acid fragments: comparison of theory and experiment for high-resolution crystal structures of RNA, DNA, and DNA-drug complexes. Biophysical Journal 68 (5), S. 1639 - 1652 (1995)
Zeitschriftenartikel
Hummer, G.: The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions. Chemical Physics Letters 235 (3), S. 297 - 302 (1995)
Zeitschriftenartikel
Hummer, G.; Pratt, L. R.; Garcia, A. E.: Hydration free energy of water. The Journal of Physical Chemistry 99 (38), S. 14188 - 14194 (1995)
1994
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.: Statistical mechanical treatment of the structural hydration of biological macromolecules: Results for B-DNA. Physical Review E 50 (6), S. 5085 - 5095 (1994)
Zeitschriftenartikel
Pratt, L. R.; Hummer, G.; Garcia´, A. E.: Ion pair potentials-of-mean-force in water. Biophysical Chemistry 51 (2), S. 147 - 165 (1994)
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.; Neumann, M.: Computer simulation of aqueous Na-Cl electrolytes. Journal of Physics: Condensed Matter 6 (23A), S. A141 - A144 (1994)
Zeitschriftenartikel
Tung, C.-S.; Soumpasis, D. M.; Hummer, G.: An Extension of the Rigorous Base-unit Oriented Description of Nucleic Acid Structures. Journal of Biomolecular Structure and Dynamics 11 (6), S. 1327 - 1344 (1994)
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.; Neumann, M.: Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution. Molecular Physics 81 (5), S. 1155 - 1163 (1994)
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.: Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion. Physical Review E 49 (1), S. 591 - 596 (1994)
1993
Zeitschriftenartikel
Höfers, C.; Jovin, T. M.; Hummer, G.; Arndt-Jovin, D. J.: The localization of chromosome domains in human interphase nuclei. Semi-automated two-dimensional image acquisition and analysis of fluorescence in situ hybridization signals. Bioimaging 1 (2), S. 107 - 118 (1993)
Zeitschriftenartikel
Höfers, C.; Baumann, P.; Hummer, G.; Jovin, T. M.; Arndt-Jovin, D. J.: The localization of chromosome domains in human interphase nuclei. Three-dimensional distance determinations of fluorescence in situ hybridization signals from confocal laser scanning microscopy. Bioimaging 1 (2), S. 96 - 106 (1993)
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.: Correlations and free energies in restricted primitive model descriptions of electrolytes. The Journal of Chemical Physics 98 (1), S. 581 - 591 (1993)
1992
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.; Neumann, M.: Pair correlations in an NaCl-SPC water model: Simulations versus extended RISM computations. Molecular Physics 77 (4), S. 769 - 785 (1992)
Zeitschriftenartikel
Hummer, G.; Soumpasis, D. M.: An extended RISM study of simple electrolytes: pair correlations in a NaCl-SPC water model. Molecular Phylogenetics and Evolution 75 (3), S. 633 - 651 (1992)

Buchkapitel (11)

2019
Buchkapitel
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, Bd. 2022, S. 341 - 352. Springer (2019)
2012
Buchkapitel
Hummer, G.: Non-equilibrium molecular dynamics for biomolecular systems using fluctuation theorems. In: Hierarchical Methods for Dynamics in Complex Molecular Systems: IAS Winter School, 5 – 9 March 2012 Forschungszentrum Jülich GmbH Lecture Notes, S. 269 - 279 (Hg. Grotendorst, J.). Forschungszentrum Jülich, Jülich (2012)
2008
Buchkapitel
Hummer, G.; Szabo, A.: Thermodynamics and kinetics of single-molecule force spectroscopy. In: Theory and Evaluation of Single-molecule Signals, S. 139 - 178 (Hg. Barkai, E.; Brown, F.; Orrit, M.; Yang, H.). World Scientific, New Jersey (2008)
Buchkapitel
Rasaiah, J. C.; Garde, S.; Hummer, G.: Water in nonpolar confinement: from nanotubes to proteins and beyond. In: Annual Review of Physical Chemistry, Bd. 59, S. 713 - 740. Annual Reviews., Palo Alto, Calif. [etc.] (2008)
2007
Buchkapitel
Hummer, G.: Nonequilibrium Methods for Equilibrium Free Energy Calculations. In: Free Energy Calculations: Theory and Applications in Chemistry and Biology, S. 171 - 198 (Hg. Chipot, C.; Pohorille, A.). Springer, Berlin, Heidelberg (2007)
2005
Buchkapitel
Kevrekidis, I. G.; Gear, C. W.; Hummer, G.: Equation-Free Modeling For Complex Systems. In: Handbook of Materials Modeling: Methods, S. 1453 - 1475 (Hg. Yip, S.). Springer Netherlands, Dordrecht (2005)
2001
Buchkapitel
Garcia, C. A.; Hummer, G.; Soumpasis, D. M.: Theoretical and Computational Methods of Biomolecular Hydration. In: Water in Biomaterials Surface Science, S. 25 - 52 (Hg. Morra, M.) (2001)
1999
Buchkapitel
Pratt, L. R.; Garde, S.; Hummer, G.: Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids. In: New Approaches to Problems in Liquid State Theory: Inhomogeneities and Phase Separation in Simple, Complex and Quantum Fluids, S. 407 - 420 (Hg. Caccamo, C.; Hansen, J.-P.; Stell, G.). Springer Netherlands, Dordrecht (1999)
Buchkapitel
Wikström, M.; Morgan, J. E.; Hummer, G.; Woodruff, W. H.; Verkhovsky, M. I.: Oxygen Reduction and Proton Translocation by the Heme-Copper Oxidases. In: Frontiers of Cellular Bioenergetics: Molecular Biology, Biochemistry, and Physiopathology, Bd. 2, S. 193 - 217 (Hg. Papa, S.; Guerrieri, F.; Tager, J. M.). Springer, New York (1999)
1996
Buchkapitel
García, A. E.; Hummer, G.; Soumpasis, D. M.: Theoretical Description of Biomolecular Hydration. In: Neutrons in Biology, Bd. 64, S. 299 - 308 (Hg. Schoenborn, B. P.; Knott, R. B.). Springer, Boston, MA (1996)
1995
Buchkapitel
Hummer, G.; Soumpasis, D. M.; García, A. E.: Potential-of-mean-force description of ionic interactions and structural hydration in biomolecular systems. In: Nonlinear Excitations in Biomolecules, S. 83 - 99 (Hg. Peyrard, M.). Springer, Berlin (1995)

Konferenzband (2)

1999
Konferenzband
Pratt, L. R.; Hummer, G. (Hg.): Simulation and theory of electrostatic interactions in solution: computational chemistry, biophysics, and aqueous solutions. AIP Conference Proceedings; 492, Sante Fe, New Mexico (USA, 23. Juni 1999 - 25. Juni 1999. American Institute of Physics, Melville (1999), 534 S.
Konferenzband
Frauenfelder, H.; Hummer, G.; Garcia, R. (Hg.): Biological physics: third international symposium. AIP Conference Proceedings; 487, Sante Fe, New Mexico (USA, 1999-09. American Institute of Physics, Melville (1999), 290 S.

Konferenzbeitrag (5)

2020
Konferenzbeitrag
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, Bd. 11246, UNSP 112460N (Hg. Gregor, I.; Koberling, F.; Erdmann, R.). SPIE BIOS, San Francisco, Carlifornia, United States, 01. Februar 2020 - 02. Februar 2020. Spie-Int Soc Optical Engineering, Bellingham (2020)
2017
Konferenzbeitrag
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, Bd. 10071, 100710K. SPIE BiOS, 2017, San Francisco, California, United States, 28. Januar 2017 - 02. Februar 2017. (2017)
2005
Konferenzbeitrag
Hummer, G.: Simulations of nanoscale flow: water, proton, and biopolymer transport through carbon nanotube membranes. In: Nanofabrication: Technologies, Devices, and Applications, Bd. 5592, S. 214 - 219. International Society for Optics and Photonics (2005)
1996
Konferenzbeitrag
Pratt, L. R.; Tawa, G. J.; Hummer, G.; Garcia, A. E.; Corcelli, S. A.: Hydrophobic & hydrophilic: Theoretical models of solvation for molecular biophysics. In: 2. International Congress on Theoretical Chemical Physics, New Orleans, LA (United States), 9-13 Mar 1996. (1996)
Konferenzbeitrag
Pratt, L.R.; Tawa, G.J.; Hummer, G.; Garcia, A.E.; Corcelli, S.A.: Hydrophobic ampersand hydrophilic: Theoretical models of solvation for molecular biophysics. In: Second international congress on theoretical chemical physics - ICTCP II; New Orleans, LA (United States); 9-13 Mar 1996. (1996)

Bericht (5)

1997
Bericht
Pratt, L. R.; Garcia, A. E.; Hummer, G.; Berne, B. J.; Corcelli, S. A.; Garde, S.; Paulaitis, M. E.; Pohorille, A.; Rick, S. W.; Tawa, G. J.: Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology. Los Alamos National Laboratory, Los Alamos (1997), 22 S.
1996
Bericht
Garcia, A. E.; Hummer, G.: Theoretical studies of the interaction of water with DNA oligomers and proteins. Los Alamos National Laboratory, Los Alamos (1996)
1995
Bericht
Tung, C.-S.; Hummer, G.; Soumpasis, D. M.: Predicting B-DNA structure from sequence. Los Alamos National Lab. (LANL), Los Alamos, NM (United States) (1995), 9 S.
Bericht
Garcia, A. E.; Blumenfeld, R.; Hummer, G.; Sobehart, J.: Diffusion of a protein in configuration space. Los Alamos National Laboratory, Los Alalmos (1995), 29 S.
1993
Bericht
Hummer, G.; Soumpasis, D. M.: A new approach to calculate the hydration of DNA molecules. Los Alamos National Laboratory, Los Alamos (1993), 20 S.
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