Publications of Gerhard Hummer

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), pp. 9275 - 9277 (1997)

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), pp. 225 - 239 (1997)

Hummer, G.; Pratt, L. R.; García, A. E.: Multistate Gaussian Model for Electrostatic Solvation Free Energies. Journal of the American Chemical Society 119 (36), pp. 8523 - 8527 (1997)

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), pp. 275 - 280 (1997)

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), pp. 3017 - 3020 (1997)

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), pp. 2133 - 2138 (1997)

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), pp. 471 - 480 (1997)

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), pp. 121 - 141 (1997)

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), pp. 4966 - 4968 (1996)

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), pp. 8951 - 8955 (1996)

Hummer, G.; Szabo, A.: Calculation of free‐energy differences from computer simulations of initial and final states. The Journal of Chemical Physics 105 (5), pp. 2004 - 2010 (1996)

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), pp. 275 - 286 (1996)

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), pp. R4310 - R4313 (1996)

Garde, S.; Hummer, G.; E. Paulaitis, M.: Hydrophobic interactions: conformational equilibria and the association of non-polar molecules in water. Faraday Discussions 103, pp. 125 - 139 (1996)

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)

Hummer, G.: Electrostatic potential of a homogeneously charged square and cube in two and three dimensions. Journal of Electrostatics 36 (3), pp. 285 - 291 (1996)

Hummer, G.; E. García, A.; Soumpasis, D. M.: A statistical mechanical description of biomolecular hydration. Faraday Discussions 103, pp. 175 - 189 (1996)

Hummer, G.; Pratt, L. R.; García, A. E.: Free Energy of Ionic Hydration. The Journal of Physical Chemistry 100 (4), pp. 1206 - 1215 (1996)

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), pp. 1639 - 1652 (1995)

Hummer, G.: The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions. Chemical Physics Letters 235 (3), pp. 297 - 302 (1995)