Publications of H. Grubmueller

Journal Article (216)

Journal Article
Schulze, B.; Grubmueller, H.; Evanseck, J. D.: Functional significance of hierarchical tiers in carbonmonoxy myoglobin: Conformational substates and transitions studied by conformational flooding simulations. Journal of the American Chemical Society 122, pp. 8700 - 8711 (2000)
Journal Article
Grubmüller, H.; Heymann, B.: Proteindynamik von Ligand/Rezeptor-Bindungen. MPIbpc News 1, pp. 1 - 4 (1999)
Journal Article
Heymann, B.; Grubmueller, H.: AN02/DNP-hapten unbinding forces studied by molecular dynamics atomic force microscopy simulations. Chemical Physics Letters 303, pp. 1 - 9 (1999)
Journal Article
Heymann, B.; Grubmueller, H.: ’Chair-boat‘ transitions and side groups affect the stiffness of polysaccharides. Chemical Physics Letters 305, pp. 202 - 208 (1999)
Journal Article
Heymann, B.; Grubmüller, H.: Elastic properties of poly(ethylene-glycol) studied by molecular dynamics stretching simulations. Chemical Physics Letters 307, pp. 425 - 432 (1999)
Journal Article
Grubmüller, H.; Tavan, P.: Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? Journal of computational chemistry 19 (13), pp. 1534 - 1552 (1998)
Journal Article
Eichinger, M.; Grubmüller, H.; Heller, H.; Tavan, P.: FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations. Journal of Computational Chemistry 18 (14), pp. 1729 - 1749 (1997)
Journal Article
Grubmüller, H.; Heymann, B.; Tavan, P.: Simulation eines molekularen Erkennungsvorgangs. Spektrum der Wissenschaft 1997 (3), pp. 14 - 16 (1997)
Journal Article
Grubmüller, H.; Heymann, B.; Tavan, P.: Ligand binding: Molecular mechanics calculation of the streptavidin-biotin rupture force. Science (5251), pp. 997 - 999 (1996)
Journal Article
Grubmüller, H.: Predicting slow structural transitions in macromolecular systems: Conformational flooding. Physical Review E 52 (3), pp. 2893 - 2906 (1995)
Journal Article
Grubmüller, H.; Tavan, P.: Molecular dynamics of conformational substates for a simplified protein model. Journal of Chemical Physics 101 (6), pp. 5047 - 5057 (1994)
Journal Article
Grubmüller, H.; Döhring, K.; Tavan, P.; Nonella, M.; Oesterhelt, D.: BR at work: a computeranimation for the 13-14-cis-model of the photochemical cycle of bacteriorhodopsin. Journal of molecular graphics 11 (4), p. 258 (1993)
Journal Article
Grubmüller, H.; Heller, H.; Windemuth, A.; Schulten, K.: Generalized Verlet algorithm for efficient molecular dynamics simulations with long-range interactions. Molecular Simulation 6 (1-3), pp. 121 - 142 (1991)
Journal Article
Heller, H.; Grubmüller, H.; Schulten, K.: Molecular dynamics simulation on a parallel computer. Molecular simulation 5 (3-4), pp. 133 - 165 (1990)
Journal Article
Tavan, P.; Grubmüller, H.; Kühnel, H.: Self-organization of associative memory and pattern classification: recurrent signal processing on topological feature maps. Biological cybernetics 64 (2), pp. 95 - 105 (1990)
Journal Article
Grubmüller, H.; Heller, H.; Schulten, K.: Eine CRAY für "jedermann". mc Die Microcomputer-Zeitschrift (11), pp. 48 - 65 (1988)

Book (3)

Eichinger, M.; Heller, H.; Grubmueller, H.: EGO - An efficient molecular dynamics program and its application to protein dynamics simulations. World Scientific, Singapore (1999)
Moffat, M.; Changeux, J. P.; Crothers, D. M.; Grubmueller, H.; Nienhaus, G. U.; Palma, M. U.; Parak, F. G.; Schulten, K.; Warshel, A.: How does complexity lead to apparently simple function? Dahlem University Press, Berlin (1999)
Eichinger, M.; Heymann, B.; Heller, H.; Grubmueller, H.; Tavan, P.: Conformational dynamics simulations of proteins. Springer, Berlin (1998)

Book Chapter (9)

Book Chapter
Kohnke, B.; Ullmann, R. T.; Beckman, A.; Kabadshow, I.; Haensel, D.; Morgenstern, L.; Dobrev, P.; Groenhof, G.; Kutzner, C.; Hess, B. et al.; Dachsel, H.; Grubmüller, H.: GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, pp. 517 - 543 (Eds. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)
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