Publications of the Department (MPG.PuRe list)

Journal Article (19)

1.
Journal Article
Stumpe, M.; Grubmueller, H.: Interaction of urea with amino acids: Implications for urea-induced protein denaturation. Journal of the American Chemical Society 129 (51), pp. 16126 - 16131 (2007)
2.
Journal Article
Seeliger, D.; Haas, J.; de Groot, B. L.: Geometry-based sampling of conformational transitions in proteins. Structure 15 (11), pp. 1482 - 1492 (2007)
3.
Journal Article
Hub, J. S.; Salditt, T.; Rheinstaedter, M. C.; de Groot, B. L.: Short-range order and collective dynamics of DMPC bilayers: a comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments. Biophysical Journal 93 (9), pp. 3156 - 3168 (2007)
4.
Journal Article
Vermeer, L. S.; de Groot, B. L.; Reat, V.; Milon, A.; Czaplicki, J.: Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments. European Biophysical Journal 36 (8), pp. 919 - 931 (2007)
5.
Journal Article
Godec, A.; Maver, U.; Bele, M.; Planinsek, O.; Srcic, S.; Gaberscek, M.c.; Jamnik, J.: Vitrification from solution in restricted space: Formation and stabilization of amorphous nifedipine in a nanoporous silica xerogel carrier. International Journal of Pharmaceutics 343 (1-2), pp. 131 - 140 (2007)
6.
Journal Article
Sieber, J. J.; Willig, K. I.; Kutzner, C.; Gerding-Reimers, C.; Harke, B.; Donnert, G.; Rammner, B.; Eggeling, C.; Hell, S. W.; Grubmüller, H. et al.; Lang, T.: Anatomy and dynamics of a supramolecular membrane protein cluster. Science 317 (5841), pp. 1072 - 1076 (2007)
7.
Journal Article
Seeliger, D.; de Groot, B. L.: Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps. Proteins-Structure Function and Bioinformatics 68 (3), pp. 595 - 601 (2007)
8.
Journal Article
Bouvier, B.; Grubmueller, H.: Molecular dynamics study of slow base flipping in DNA using conformational flooding. Biophysical Journal 93 (3), pp. 770 - 786 (2007)
9.
Journal Article
Portella, G.; Pohl, P.; de Groot, B. L.: Invariance of single-file water mobility in gramicidin-like peptidic pores as function of pore length. Biophysical Journal 92 (11), pp. 3930 - 3937 (2007)
10.
Journal Article
Groenhof, G.; Schaefer, L.; Boggio-Pasqua, M.; Goette, M.; Grubmueller, H.; Robb, M. A.: Ultrafast deactivation of an excited cytosine-guanine base pair in DNA. Journal of the American Chemical Society 129 (21), pp. 6812 - 6819 (2007)
11.
Journal Article
Kubitzki, M. B.; de Groot, B. L.: Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchange. Biophysical Journal 92, pp. 4262 - 4270 (2007)
12.
Journal Article
Graeter, F.; Grubmueller, H.: Fluctuations of primary ubiquitin folding intermediates in a force clamp. Journal of Structural Biology 157 (3), pp. 557 - 569 (2007)
13.
Journal Article
Maver, U.; Godec, A.; Bele, M.; Planinsek, O.; Gaberscek, M.; Srcic, S.; Jamnik, J.: Novel hybrid silica xerogels for stabilization and controlled release of drug. International Journal of Pharmaceutics 330 (1-2), pp. 164 - 174 (2007)
14.
Journal Article
Reinhard, F.; Grubmueller, H.: Estimation of absolute solvent and solvation shell entropies via permutation reduction. Journal of Chemical Physics 126 (1), 014102 (2007)
15.
Journal Article
Boggio-Pasqua, M.; Groenhof, G.; Schaefer, L.; Grubmueller, H.; Robb, M. A.: Ultrafast deactivation channel for thymine dimerization. Journal of American Chemical Society 129 (36), pp. 10996 - 10997 (2007)
16.
Journal Article
Kutzner, C.; van der Spoel, D.; Fechner, M.; Lindahl, E.; Schmitt, U. W.; de Groot, B. L.; Grubmueller, H.: Speeding up parallel GROMACS on high-latency networks. Journal of Computational Chemistry 28 (12), pp. 2075 - 2084 (2007)
17.
Journal Article
Schaefer, L.; Groenhof, G.; Klingen, A. R.; Ullmann, G. M.; Boggio-Pasqua, M.; Robb, M. A.; Grubmueller, H.: Photoswitching of the fluorescent protein asFP595: Mechanism, proton pathways, and absorption spectra. Angewandte Chemie-International Edition 46 (4), pp. 530 - 536 (2007)
18.
Journal Article
Schäfer, L.; Müller, E. M.; Gaub, H. E.; Grubmüller, H.: Elastic properties of photoswitchable azobenzene polymers from molecular dynamics simulations. Angewandte Chemie International Edition 46 (13), pp. 2232 - 2237 (2007)
19.
Journal Article
Stumpe, M.; Grubmueller, H.: Aqueous urea solutions: Structure, energetics, and urea aggregation. Journal of Physical Chemistry B 111 (22), pp. 6220 - 6228 (2007)
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