2012

3. Seeliger D, Soeroes S, Klingberg R, Schwarzer D, Grubmüller H, Fischle W. Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chem Biol. 7: 150-4 (2012) [pdf]
2. Inhester L, Burmeister CF, Groenhof G, Grubmüller H. Auger spectrum of a water molecule after single and double core ionization. J. Chem. Phys. 136: 144304 (2012) [pdf]
1. Risselada HJ, Grubmüller H. How SNARE molecules mediate membrane fusion: Recent insights from molecular simulations. Curr. Opin. Struct. Biol. 22: 187-196 (2012) [pdf]

2011

13. Ban D, Funk M, Gulich R, Egger D, Sabo TM, Walter KFA , Fenwick RB, Giller K, Pichierri F, de Groot BL, Lange OF, Grubmüller H, Salvatella X, Wolf M, Loidl A, Kree R, Becker S, Lakomek NA, Lee D, Lunkenheimer P, Griesinger C. Kinetics of Conformational Sampling in Ubiquitin. Angew. Chem. 50: 11437-11440 (2011) [pdf]
12. Van den Bogaart G, Meyenberg K, Risselada HJ, Amin H, Willig KI, Hubrich BE, Dier M, Hell SW, Grubmüller H, Diederichsen U, Jahn R. Membrane protein sequestering by ionic protein-lipid Interactions. Nature 479: 552-55 (2011) [pdf]
11. Buelens FP, Grubmüller H. Linear-scaling soft-core scheme for alchemical free energy calculations. J. Comp. Chem. 33: 25-33 (2011) [pdf]
10. Kutzner C, Grubmüller H, de Groot BL, Zachariae U. Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail. Biophys J. 101: 809-817 (2011) [pdf] [New&Notable]
9. Hoefling M, Lima N, Haenni D, Seidel CAM, Schuler B, Grubmüller H. Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach. PLOS ONE 6: e19791 (2011) [pdf]
8. Donnini S, Tegeler F, Groenhof G, Grubmüller H. Constant pH Molecular Dynamics in Explicit Solvent with lambda-Dynamics. J. Chem Theory and Comp 7: 1962-1978 (2011) [pdf]
7. Van den Bogaart G, Thutupalli S, Risselada HJ, Holt M, Riedel D, Herminghaus S, Grubmüller H, Jahn R. Synaptotagmin-1: a distance regulator acting upstream of SNARE nucleation? Nat. Struct. Mol. Biol. 18: 805-812 (2011) [pdf]
6. Seeliger D, Buelens FP, Goette M, de Groot BL, and Grubmüller H. Towards computional specificity screening of DNA-binding proteins. Nucl.Acids Res. July: 1–10 (2011) [pdf]
5. Kutzner C, Czub J, and Grubmüller H. Keep it flexible: driving macromolecular rotary motions in GROMACS. J. Chem Theory and Comp. 7: 1381-1393 (2011) [pdf]
4. Czub J and Grubmüller H. Torsional elasticity and energetics of F1-ATPase. PNAS 108; 7408-7413 (2011) [pdf]
3. Kappel C, Grubmüller H. Velocity dependent mechanical unfolding of bacteriorhodopsin is governed by a dynamic interaction network. Biophys. J. 100: 1109-1119 (2011) [pdf]
2. Risselada HJ, Kutzner C, Grubmüller H. Caught in the act: Visualization of SNARE-mediated fusion events in molecular detail. Chembiochem 12: 1049-1055 (2011) [pdf]
1. de Jong DH, Schäfer LV, de Vries AH, Marrink SJ, Berendsen HJC and, Grubmüller H. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations. J. Comp. Chem. 32: 1919-1928 (2011) [pdf]

2010

10. Hub JS, Aponte-Santamaria C, Grubmüller H, and de Groot BL. Voltage-Regulated Water Flux through Aquaporin Channels in Silico. Biophys. Journal 99: L97-L99 (2010) [pdf]
9. Bock J, Hutchings B, Grubmüller H, Woodbury DJ. Chemomechanical Regulation of SNARE proteins studied with Molecular Dynamics Simulations. Biophys. J. 99: 1221-1230 (2010) [pdf]
8. Kappel C, Zachariae U, Dölker N, and Grubmüller H. An Unusual Hydrophobic Core Confers Extreme Flexibility to HEAT Repeat Proteins. Biophys. J. 99: 1596-1603 (2010) [pdf]
7. Forwood JK, Lange A, Zachariae U, Marfori M, Preast C, Grubmüller H, Stewart M, Corbett AH, and Kobe B. Quantitative Structural Analysis of Importin-b Flexibility: Paradigm for Solenoid Protein Structures. Structure 18: 1171-1183 (2010) [pdf]
6. Nunes JM, Hensen U, Ge L, Lipinsky M, Helenius J, Grubmüller H, and Müller DJA. “Force Buffer” Protecting Immunoglobin Titin. Angewandte Chemie-International. 49: 3528-3531 (2010) [pdf]
5. Wolf MG, Hoefling M, Aponte-Santamaria C, Grubmüller H, and Groenhof G. g_membed: Efficient insertion of a membrane protein into an equilibriated lipid bilayer with minimal perturbation. J. Comp.Chem. 31: 2169-2174 (2010) [pdf]
4. Doelker N, Zachariae U, and Grubmüller H. Hydrophilic Linkers and Polar Contacts Affect Aggregation of FG Repeat Peptides. Biophys. J. 98: 2653-2661 (2010) [pdf]
3. Brakemann T, Weber G, Andresen M, Groenhof G, Stiel AC, Trowitzsch S, Eggeling C, Grubmüller H, Hell SW, Wahl MC, and Jakobs S. Molecular basis of the light-driven switching of the photochromic fluorescent protein Padron. JBC 285: 14603-14609 (2010) [pdf]
2. Zink M, Grubmüller H. Primary changes of the mechanical properties of Southern Bean Mosaic Virus upon calcium removal. Biophys. J. 98: 687-695 (2010) [pdf]
1. Hensen U, Lange O, Grubmüller H. Estimating absolute configurational entropies of macromolecules: The minimally coupled subspace approach. PLoS ONE 5: e9179 (2010) [pdf]

2009

12. Goette M, Grubmuller H. Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. J. Comp. Chem.Vol 30, 447-456 (2009) [pdf]
11. Hensen U, Grubmüller H, Lange O. Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spaces. Phys. Rev. E. 80 (1): 011913 (2009) [pdf]
10. Kim S, Gailite I, Moussian B, Luschnig S, Goette M, Fricke K, Honemann-Capito M, Grubmüller H, Wodarz A. Kinase activity independent functions of atypical protein kinase C in Drosophila. J. of Cell Sci. 122: 3759-3771 (2009) [pdf]
9. De eiwitvouwbarrière De ingenieur 19: 36-39 (2009) [dutch-pdf]
8. Haas J, Vöhringer-Martinez E, Bögehold A, Matthes D, Pelah A, Abel B, Grubmüller H. Primary steps pf pH-dependent insulin aggregation kinetics are governed by conformational flexibility. ChemBioChem 10: 1816-1822 (2009) [pdf]
7. Zink M, Grubmüller H. Simulation of a Complete Viral Shell InSiDE 7: 22-25 (2009) [pdf]
6. Goette M, Stumpe MC, Ficner R, Grubmüller H. Molecular Determinants of Snurportin 1 Ligand Affinity and Structural Response upon Binding. Biophys. J. 97: 581 - 589 (2009) [pdf]
5. Stumpe M, Grubmüller H. Urea impedes the hydrophobic collapse of partially unfolded proteins. Biophys. J. 96: 3744 - 3752 (2009) [pdf]
4. Reinhard F, Lange OF, Hub JS, Haas J, Grubmüller H. g_permute: Permutation-reduced phase space density compaction. Computer Physics Communications 180: 455-458 (2009) [pdf]
3. Link O, Vöhringer-Martinez E, Lugovoj E, Liu Y, Siefermann K, Faubel M, Grubmüller H, Gerber RB, Miller Y, Abel B. Ultrafast phase transitions in metastable water near liquid interfaces. Faraday Discuss. 141: 67-79; discussion 81-98 (2009) [pdf]
2. Zink M, Grubmüller H. Mechanical properties of the icosahedral shell of southern bean mosaic virus: a molecular dynamics study. Biophys J. 96(4): 1350-63 (2009) [pdf]
1. Hub JS, Grubmüller H, de Groot BL. Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations? Handb Exp Pharmacol. 190: 57-76 (2009) [pdf]

2008

15. Lakomek NA, Lange OF, Walter KF, Farès C, Egger D, Lunkenheimer P, Meiler J, Grubmüller H, Becker S, de Groot BL, and Griesinger, C. Residual dipolar couplings as a tool to study molecular recognition of ubiquitin. Biochem. Soc. Trans. 36(Pt 6): 1433-7 (2008) [pdf]
14. Nagendran S, Sen SS, Roesky HW, Koley D, Grubmuller H, Pal A, and Herbst-Irmer R. RGe(I)Ge(I)R Compound (R = PhC(NtBu)(2))with a Ge-Ge Single Bond and a Comparison with the Gauche Conformation of Hydrazine. Organometallics 27(21): 5459-63 (2008) [pdf]
13. Stumpe MC and Grubmuller H. Polar or apolar - the role of polarity for urea-induced protein denaturation. PLoS. Comp. Biol. 4(11): e1000221 (2008) [pdf]
12. Wozniak AK, Schroder GF, Grubmuller H, Seidel CA, and Oesterhelt F. Single-molecule FRET measures bends and kinks in DNA. Proc. Natl. Acad. Sci. USA 105(47): 18337-42 (2008) [pdf]
11. O. F. Lange and H. Grubmüller. Full Correlation Analysis of Conformational Protein Dynamics. Proteins 70: 1294-1312 (2007) [pdf]
10. U. Zachariae and H. Grubmüller: Importin-ß: Structural and Dynamic Determinants of a Molecular Spring. Structure 16: 906-915 (2008) [pdf]
9. E.M. Puchner, A. Alexandrovich, A.L. Kho, U. Hensen, L.V. Schäfer, B. Brandmeier, F. Gräter, H. Grubmüller, H.E. Gaub, and M. Gautel: Mechanoenzymatics of titin kinase. PNAS 105: 13385-13390 (2008) [pdf]
8. R.A. Böckmann, B.L. de Groot, S. Kakorin, E. Neumann, and H. Grubmüller: Kinetics, Statistics, and Energetics of Lipid Membrane Electroporation Studied by Molecular Dynamics Simulations. Biophysical J. 95: 1837-1850 (2008) [pdf]
7. N.A. Lakomek, K.F.A. Walter, C. Farès, O.F. Lange, B.L. de Groot, H. Grubmüller, R. Bruschweiler, A. Munk, S. Becker, J. Meiler, and C. Griesinger: Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics . J. Biomol. NMR 41: 139-155 (2008) [pdf] [support]
6. O.F. Lange, N.A Lakomek, C. Farès, G.F. Schröder, K.F.A. Walter, S. Becker, J. Meiler, H. Grubmüller, C. Griesinger, and B.L. de Groot: Recognition Dynamics Up to Microseconds Revealed from an RDC-Derived Ubiquitin Ensemble in Solution. Science 320: 1471-1475 (2008) [pdf] [support] [article1] [article2]
5. A.L. Klyszejko, S. Shastri, S.A. Mari, H. Grubmüller, D.J. Müller, and C. Glaubitz: Folding and Assembly of Proteorhodopsin JMB 376: 35-41 (2008) [pdf]
4. E.M. Müller, J.S. Hub, H. Grubmüller, and B.L. de Groot: Is TEA an inhibitor for human Aquaporin-1 ?. Pflugers Arch - Eur. J. Physiol. (2008) [pdf]
3. L. Schäfer, G. Groenhof, M. Boggio-Pasqua, M. Robb, and H. Grubmüller: Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595 PLoS Computational Biology 4: e1000034 (2008) [pdf]
2. G. Groenhof, L.V. Schäfer, M. Boggio-Pasqua, H. Grubmüller, and M.A. Robb: Arginine52 controls the photoisomerization process in Photoactive Yellow Protein J. Am. Chem. Soc. 130: 3250-3251 (2008) [pdf]
1. H. Grubmüller: Editorial: Wunderwerke der Evolution. Physik in unserer Zeit 1/08: 3 (2008) [pdf]

2007

12. M. C. Stumpe and H. Grubmüller. Interaction of Urea with Amino Acids: Implications for Urea-Induced Protein Denaturation. J. Am.Chem.Soc. 129: 16126-16131 (2007) [pdf]
11. B. Bouvier and H. Grubmüller. A Molecular Dynamics Study of Slow Base Flipping in DNA Using Conformational Flooding. Biophys. J. 93: 770-786 (2007) [pdf]
10. J. J. Sieber, K. I. Willig, C. Kutzner, C. Gerding-Reimers, B. Harke, G. Donnert, B. Rammner, C. Eggeling, S. W. Hell, H. Grubmüller, and T. Lang. Anatomy and Dynamics of a Supramolecular Membrane Protein Cluster. Science 317: 1072-1076 (2007) [syntaxin-pdf] [header-pdf] [perspective-pdf] [supplement-pdf]
9. L. V. Schäfer, G. Groenhof, A. R. Klingen, G. M. Ullmann, M. Boggio-Pasqua, M. A. Robb, and H. Grubmüller. Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra. Angew. Chemie Int. Ed. 119: 536-542 (2007) [pdf]
8. F. Reinhard and H. Grubmüller. Estimation of absolute solvent and solvation shell entropies via permutation reduction. J. Chem. Phys. 126: 014102 (2007) [pdf]
7. L. V. Schäfer, E. M. Müller, H. E. Gaub, and H. Grubmüller. Elastic properties of photoswitchable azobenzene polymers from molecular dynamics simulations. Angew. Chemie Int. Ed. 46: 2232-2237 (2007) [pdf] [supporting info]
6. F. Gräter and H. Grubmüller. Fluctuations of primary ubiquitin folding intermediates in a force clamp. J. Struct. Biol. 157: 557-569 (2007) [pdf]
5. M. Stumpe and H. Grubmüller. Aqueous urea solutions: Structure, energetics, and urea aggregation. J. Phys. Chem. B 111: 6220-6228 (2007) [pdf]
4. C. Kutzner, D. van der Spoel, M. Fechner, E. Lindahl, U. W. Schmitt, B. L. De Groot, and H. Grubmüller. Speeding up parallel GROMACS on high-latency networks. J. Comp. Chem. 28: 2075-2084 (2007) [pdf]
3. G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. Goette, H. Grubmüller, and M. A. Robb. Ultrafast deactivation of an excited cytosine guanine base pair in DNA. J. Am. Chem. Soc. 129: 6812-6819 (2007) [pdf]
2. M. Boggio-Pasqua, G. Groenhof, L. V. Schäfer, H. Grubmüller, and M. A. Robb. Ultrafast deactivation channel for thymine dimerization J. Am. Chem. Soc. 129: 10996-10997 (2007) [pdf]
1. H. Grubmüller and K. Schulten. Editorial: Special issue: Advances in molecular dynamics simulations. J. Struct. Biol 157 (3): 443-443 (2007)

2006

15. O. F. Lange and H. Grubmüller. Can Principal Components Yield a Dimension Reduced Description of Protein Dynamics on Long Time Scales ? J. Phys. Chem. B 110, 22842-22852 (2006) [pdf]
14. S. Takamori, M. Holt, K. Stenius, E. A. Lemke, M. Grønborg, D. Riedel, H. Urlaub, S. Schenck, B. Brügger, Ph. Ringler, S. A. Müller, B. Rammner, F. Gräter, J. S. Hub, B. L. De Groot, G. Mieskes, Y. Moriyama, J. Klingauf, H. Grubmüller, J. Heuser, F. Wieland, and R. Jahn. Molecular Anatomy of a Trafficking Organelle. Cell 127: 831-846 (2006) [pdf] [cover]
13. F. Gräter, B. L. de Groot, H. Jiang, and H. Grubmüller. Ligand-Release Pathways in the Pheromone-Binding Protein of Bombyx mori. Structure 14: 1567-1576 (2006) [pdf]
12. F. Gräter, W. Xu, W. Leal, and H. Grubmüller. Pheromone Discrimination by the Pheromone-Binding Protein of Bombyx mori. Structure 14: 1577-1586 (2006) [pdf]
11. O. F. Lange, L. V. Schäfer, and H. Grubmüller. Flooding in GROMACS: Accelerated Barrier Crossings in Molecular Dynamics. J. Comput. Chem. 27: 1693-1702 (2006) [pdf]
10. C. Kutzner, D. van der Spoel, M. Fechner, E. Lindahl, U. W. Schmitt, B. L. de Groot, and H. Grubmüller. Improved GROMACS scaling on ethernet switched clusters. Recent advances in parallel virtual machine and message passing interface 13th European PVM/MPI User's Group Meeting, Bonn, Germany, September 17-20, 2006. Proceedings Series: Lecture Notes in Computer Science, Mohr Bernd, Träff Jesper Larsson, Worringen Joachim Dongarra, Jack (Eds.) 404-405 (2006) [pdf]
9. U. Zachariae and H. Grubmüller. A Highly Strained Nuclear Conformation of the Exportin Cse1p Revealed by Molecular Dynamics Simulations. Structure 14: 1469-1478 (2006) [pdf]
8. U. Zachariae and H. Grubmüller. Prediction of a RanGTP-induced conformational switch in the exportin CAS/Cse1p by molecular dynamics simulations. MPIbpc News 5, 1-6 Max-Planck-Institut für biophysikalische Chemie (Göttingen) (2006) [pdf]
7. O. F. Lange and H. Grubmüller. Collective Langevin dynamics of conformational motions in proteins. J. Chem. Phys. 124: 214903 (2006) [pdf]
6. F. J. M. Detmers, B. L. de Groot, E. M. Müller, A. Hinton, I. B. M. Konings, M. Sze, S. L. Flitsch, H. Grubmüller, and P. M. T. Deen. Quaternary Ammonium Compounds as Water Channel Blockers. J. Biol. Chem. 281: 14207-14214 (2006) [pdf]
5. J. B. Sørensen, K. Wiederhold, E. M. Müller, I. Milosevic, G. Nagy, B. L. de Groot, H. Grubmüller, and D. Fasshauer. Sequential N- to C-terminal SNARE complex assembly drives priming and fusion of secretory vesicles. EMBO J. 25: 955-966 (2006) [pdf]
4. B. L. de Groot, R. A. Böckmann, and H. Grubmüller. Proteindynamik-Simulationen. Molekulare Nanomaschinen unter der Lupe. Physik in unserer Zeit 37: 73-79 (2006) [pdf] [cover]
3. O. F. Lange and H. Grubmüller. Generalized Correlation for Biomolecular Dynamics. Proteins: Structure, Function, and Bioinformatics 62: 1053-1061 (2006) [pdf]
2. H. Grubmüller, S. Seeger, and H. Tschesche. Aufbau, Funktion und Diagnostik biogener Moleküle. In Bergmann/Schaefer, Lehrbuch der Experimentalphysik, Band 5: Gase, Nanosysteme, Flüssigkeiten, Karl Kleinermanns (Hrsg.), de Gruyter, Berlin pp. 977-1067 (2006)
1. G. Stock, J. Wachtveitl, and H. Grubmüller. Editorial: Nonequilibrium dynamics in biomolecules. Chem Phys. 323 (1): 1-1 (Mar 31) (2006)

2005

10. Grubmueller H. Aufbau, Funktion u. Diagnostik biogener Moleküle. Gase, Nanosysteme, Flüssigkeiten, (Ed.) K. Kleinermanns Lehrbuch der Experimentalphysik 5.. Walter de Gruyter, Berlin 977-1067 (2005)
9. M. Andresen, M. C. Wahl, A. C. Stiel, F. Gräter, L. V. Schäfer, S. Trowitzsch, G. Weber, C. Eggeling, H. Grubmüller, S. W. Hell, and S. Jakobs. Insight into the structure and mechanism of the reversible photoswitch of a fluorescent protein. MPIbpc news, Max-Planck-Institut für biophysikalische Chemie, Göttingen (2005) [pdf]
8. G. F. Schröder, U. Alexiev, and H. Grubmüller. Simulation of Fluorescence Anisotropy Experiments: Probing Protein Dynamics. Biophys. J. 89: 3757-3770 (2005) [pdf] [cover]
7. M. Andresen, M. C. Wahl, A. C. Stiel, F. Gräter, L. V. Schäfer, S. Trowitzsch, G. Weber, C. Eggeling, H. Grubmüller, S. W. Hell, and S. Jakobs. Structure and mechanism of the reversible photoswitch of a fluorescent protein. PNAS 102: 13070-13074 (2005) [pdf]
6. H. Heise, S. Luca, B. L. de Groot, H. Grubmüller, and M. Baldus. Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations. Biophys. J. 89: 2113-2120 (2005) [pdf]
5. A. K. Wozniak, S. Nottrott, E. Kühn-Hölsken, G. F. Schröder, H. Grubmüller, R. Lührmann, C. A. M. Seidel, and F. Oesterhelt. Detecting protein-induced folding of the U4 snRNA kink-turn by single-molecule multiparameter FRET measurements. RNA 11: 1545-1554 (2005) [pdf]
4. O. F. Lange, H. Grubmüller, and B. L. de Groot. Molecular Dynamics Simulations of Protein G Challenge NMR-Derived Correlated Backbone Motions. Angew. Chem. Int. Ed. 44: 3394-3399 (2005) [pdf]
3. B. L. de Groot and H. Grubmüller. The dynamics and energetics of water permeation and proton exclusion in aquaporins. Curr. Opin. Struct. Biol. 15: 176-183 (2005) [pdf]
2. H. Grubmüller. Force probe molecular dynamics simulations. In U. Nienhaus, Editor Protein--Ligand Interactions p. 493-515, Totowa, NJ, USA, 2005. The Humana Press Inc
1. F. Gräter, J. Shen, H. Jiang, M. Gautel, and H. Grubmüller. Mechanically Induced Titin Kinase Activation Studied by Force-Probe Molecular Dynamics Simulations. Biophys. J. 88: 790-804 (2005) [pdf]

2004

7. A. de Meijere, H. Schill, S. I. Kozhushkov, R. Walsh, E. M. Müller, and H. Grubmüller. Cyclopropylidenes, bicyclopropylidenes, and vinylcarbenes - some modes of formation and preparative applications. Russ. Chem. Bull., Intl. Ed. 53:947-959 (2004) [pdf] [russian]
6. S. Jeney, E. H. K. Stelzer, H. Grubmüller, and E.-L. Florin. Mechanical Properties of Single Motor Molecules Studied by Three-Dimensional Thermal Force Probing in Optical Tweezers. Chem. Phys. Chem. 5: 1150-1158 (2004) [pdf]
5. B. L. de Groot and H. Grubmüller. Aquaporine: Die perfekten Wasserfilter der Zelle. BIOspektrum 4: 384-386 (2004) [pdf]
4. T. Pöhlmann, R. A. Böckmann, H. Grubmüller, B. Uchanska-Ziegler, A. Ziegler, and U. Alexiev. Differential peptide dynamics is linked to Major Histocompatibility Complex polymorphism. J. Biol. Chem. 279: 28197-28201 (2004) [pdf]
3. H. Grubmüller. Proteins as molecular machines: Force probe simulations. In Norbert Attig, Kurt Binder, Helmut Grubmüller, and Kurt Kremer, Editors, Computational Soft Matter: From Synthetic Polymers to Proteins p. 401-421, Jülich, 2004. Forschungszentrum Jülich.
2. G. F. Schröder and H. Grubmüller. FRETsg: Biomolecular structure model building from multiple FRET experiments. Comput. Phys. Comm. 158: 150-157 (2004) [pdf]
1. R. A. Böckmann and H. Grubmüller. Multistep Binding of Divalent Cations to Phospholipid Bilayers: A Molecular Dynamics Study. Angew. Chemie Int. Ed. 43: 1021-1024 (2004) [pdf] [german] [cover]

2003

8. M. Margittai, J. Widengren, E. Schweinberger, G. F. Schröder, D. Fasshauer, S. Felekyan, E. Haustein, M. König, H. Grubmüller, R. Jahn, and C. A. M. Seidel. Single-molecule fluorescence resonance energy transfer reveals a dynamic equilibrium between closed and open conformations of syntaxin 1. PNAS 100: 15516-15521 (2003) [pdf] [supplement]
7. G. F. Schröder and H. Grubmüller. Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments. J. Chem. Phys. 119: 9920-9924 (2003) [pdf]
6. B. L. de Groot, T. Frigato, V. Helms, and H. Grubmüller. The mechanism of proton exclusion in the aquaporin-1 water channel. J. Mol. Biol. 333: 279-293 (2003) [pdf]
5. R. A. Böckmann and H. Grubmüller. Conformational dynamics of the F1-ATPase ß-subunit: A molecular dynamics study. Biophys. J. 85: 1482-1491 (2003) [pdf] [cover]
4. R. A. Böckmann, A. Hac, T. Heimburg, and H. Grubmüller. Effect of sodium chloride on a lipid bilayer. Biophys. J. 85: 1647-1655 (2003) [pdf]
3. H. Grubmüller. What happens if the room at the bottom runs out? A close look at small water pores. Proc. Natl. Acad. Sci. (Commentary) 100: 7421-7422 (2003) [pdf]
2. V. Knecht and H. Grubmüller. Mechanical Coupling via the Membrane Fusion SNARE Protein Syntaxin-1A: A Molecular Dynamics Study. Biophys. J. 84: 1527-1547 (2003) [pdf]
1. B. L. de Groot, A. Engel, and H. Grubmüller. The structure of the Aquaporin-1 water channel: a comparison between cryo-electron microscopy and x-ray crystallography. J. Mol. Biol. 325: 485-493 (2003) [pdf]

2002

7. P. J. L. Werten, H.-W. Remigy, B. L. de Groot, D. Fotiadis, A. Philippsen, H. Stahlberg, H. Grubmüller, and A. Engel. Progress in the analysis of membrane protein structure and function. FEBS Lett. 529: 65-72 (2002) [pdf]
6. Y. Fujiyoshi, K. Mitsuoka, B. L. de Groot, A. Philippsen, H. Grubmüller, P. Agre, and A. Engel. Structure and function of water channels. Curr. Opin. Struct. Biol. 12: 509-515 (2002) [pdf]
5. R. Jahn and H. Grubmüller. Membrane fusion. Curr. Opin. Cell Biol. 14: 488-495 (2002) [pdf]
4. B. L. de Groot, D. P. Tieleman, P. Pohl, and H. Grubmüller. Water permeation through gramicidin A: desformylation and the double helix; a molecular dynamics study. Biophys. J. 82: 2934-2942 (2002) [pdf] [cover]
3. M. Rief and H. Grubmüller. Force spectroscopy of single biomolecules. Chem. Phys. Chem. 3: 255-261 (2002) [pdf] [cover]
2. R. Böckmann and H. Grubmüller. Nanoseconds molecular dynamics simulation of primary mechanical energy transfer steps in F1-ATP synthase. Nature Struct. Biol. 9: 198-202 (2002) [pdf]
1. E. M. Müller, A. de Meijere, and H. Grubmüller. Predicting unimolecular chemical reactions: Chemical flooding. J. Chem. Phys. 116: 897-905 (2002) [pdf]

2001

5. B. L. de Groot and H. Grubmüller. Water permeation across biological membranes: Mechanism and dynamics of Aquaporin-1 and GlpF. Science 294: 2353-2357 (2001) [pdf]
4. B. L. de Groot, A. Engel, and H. Grubmüller. A refined structure of human Aquaporin 1. FEBS Lett. 504: 206-211 (2001) [pdf]
3. B. Heymann and H. Grubmüller. Molecular dynamics force probe simulations of antibody/antigen unbinding: Entropic control and non-additivity of unbinding forces. Biophys. J. 81: 1295-1313 (2001) [pdf]
2. B. L. de Groot, X. Daura, A. E. Mark, and H. Grubmüller. Essential dynamics of reversible peptide folding: Memory-free conformational dynamics governed by internal hydrogen bonds. J. Molec. Biol. 309: 299-313 (2001) [pdf]
1. M. Rief and H. Grubmüller. Kraftspektroskopie von einzelnen Biomolekülen. Physikalische Blätter pages 55-61, Feb. (2001) [pdf]

2000

6. R. Böckmann and H. Grubmüller: Energy transfer in F1-ATPase studied by molecular dynamics simulations. Europ. Biophys. J. 29: 337 (2000)
5. R. Böckmann and H. Grubmüller: Elastic properties of secondary structure elements: A molecular dynamics study. Europ. Biophys. J. 29: 381 (2000)
4. R. Ossig, H. D. Schmitt, B. L. de Groot, D. Riedel, S. Keränen, H. Ronne, H. Grubmüller, and R. Jahn. Exocytosis requires asymmetry in the central layer of the snare complex. EMBO J. 19: 6000-6010 (2000) [pdf]
3. B. G. Schulze, H. Grubmüller, and J. D. Evanseck. Functional significance of hierarchical tiers in carbonmonoxy myoglobin: Conformational substates and transitions studied by conformational flooding simulations. J. Am. Chem. Soc. 122: 8700-8711 (2000) [pdf]
2. B. L. de Groot, J. B. Heymann, A. Engel, K. Mitsuoka, Y. Fujiyoshi, and H. Grubmüller. The fold of human Aquaporin 1. J. Molec. Biol. 300: 987-994 (2000) [pdf]
1. B. Heymann and H. Grubmüller. Dynamic force spectroscopy of molecular adhesion bonds. Phys. Rev. Lett. 84: 6126-6129 (2000) [pdf] [postscript]

1999

6. M. Eichinger, H. Heller, and H. Grubmüller. EGO - An efficient molecular dynamics program and its application to protein dynamics simulations. In Rüdiger Esser, Peter Grassberger, Johannes Grotendorst, and Marius Lewerenz, editors, Workshop on Molecular Dynamics on Parallel Computers, John von Neumann Institute for Computing (NIC) Research Centre Jülich, Germany, 8-10 February 1999 397-402, World Scientific, Singapore 912805
5. B. Heymann and H. Grubmüller. Elastic properties of poly(ethylene-glycol) studied by molecular dynamics stretching simulations. Chem. Phys. Lett. 307: 425-432 (1999) [pdf]
4. K. Moffat, J.-P. Changeux, D. M. Crothers, H. Grubmüller, G. U. Nienhaus, M. U. Palma, F. G. Parak, K. Schulten, and A. Warshel. How does complexity lead to apparently simple function? In H. Frauenfelder, J. Deisenhofer, and P. Wolynes, editors Simplicity and Complexity in Proteins and Nucleic Acids, Dahlem Workshop Reports 255-280, Dahlem University Press, Berlin (1999)
3. H. Grubmüller and B. Heymann. Proteindynamik von Ligand/Rezeptor-Bindungen. MPIbpc news, Max-Planck-Institut für biophysikalische Chemie, Göttingen (1999) [pdf]
2. B. Heymann and H. Grubmüller. 'Chair-boat' transitions and side groups affect the stiffness of polysaccharides. Chem. Phys. Lett. 305: 202-208 (1999) [pdf]
1. B. Heymann and H. Grubmüller. AN02/DNP unbinding forces studied by molecular dynamics AFM simulations. Chem. Phys. Lett. 303: 1-9 (1999) [pdf]

1998

2. H. Grubmüller and P. Tavan. Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? J. Comp. Chem. 19: 1534-1552 (1998) [pdf]
1. M. Eichinger, B. Heymann, H. Heller, H. Grubmüller, and P. Tavan. Conformational dynamics simulations of proteins. In P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Mark, S. Reich, and R. D. Skeel, editors Lecture Notes in Computational Science and Engineering (Vol 4). Computational Molecular Dynamics: Challenges, Methods, Ideas 78-97, Springer (1998) [pdf]

1997

3. H. Grubmüller, B. Heymann, and P. Tavan. Simulation eines molekularen Erkennungsvorgangs. Spektrum der Wissenschaft 14-16, März (1997)
2. M. Eichinger, H. Grubmüller, H. Heller, and P. Tavan. FAMUSAMM: An algorithm for rapid evaluation of electrostatic interaction in molecular dynamics simulations. J. Comp. Chem. 18:1729-1749 (1997) [pdf] [postscript] [html]
1. H. Grubmüller and B. Heymann. Microscopic interpretation of AFM single molecule rupture experiments by molecular dynamics simulations. In Christian Colliex, Andreas Engel, and Jean Fourmentin-Guilbert, editors Proceedings of the Workshop `STM - AFM - SNOM: New Nanotools for Molecular Biology', April 16th-18th, 1997 pages III 45-50, Fondation Fourmentin-Guilbert, 93160 Noisy Le Grand (France)

1996

1. H. Grubmüller, B. Heymann, and P. Tavan. Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force. Science 271: 997-999 (1996) [pdf] [postscript] [html]

1995

3. H. Grubmüller. Predicting slow structural transitions in macromolecular systems: conformational flooding. Phys. Rev. E 52: 2893-2906 (1995) [pdf] [postscript] [html]
2. M. Eichinger, H. Grubmüller, H. Heller, and P. Tavan. Fast molecular dynamics simulation on a Parsytec PowerXplorer system. User report, Heinrich-Heine-Universität, Universitätsrechenzentrum / Parsytec Computer GmbH, Universitätsstr., 40225 Düsseldorf, Germany, June (1995)
1. M. Eichinger, H. Grubmüller, and H. Heller. User Manual for EGO_VIII, Release 2.0 (1995) [html]

1994

4. H. Grubmüller, N. Ehrenhofer, and P. Tavan. Conformational dynamics of proteins: Beyond the nanosecond time scale. In M. Peyard, editor, Proceedings of the Workshop `Nonlinear Excitations in Biomolecules', May 30-June 4, 1994, Les Houches (France) 231-240. Centre de Physique des Houches (France), Springer-Verlag [postscript] [html]
3. H. Grubmüller. Proteine: Einblicke in ihre Funktionsweise. 'Spektrum Videothek', Sept. 1994. Spektrum akademischer Verlag, Heidelberg (Germany)
2. H. Grubmüller. Molekulardynamik von Proteinen auf langen Zeitskalen. PhD thesis, Technische Universität München, Jan (1994) [pdf] [postscript]
1. H. Grubmüller and P. Tavan. Molecular dynamics of conformational substates for a simplified protein model. J. Chem. Phys. 101: 5047-5057 (1994) [pdf] [postscript] [html]

1993

1. H. Grubmüller, K. Döhring, P. Tavan, M. Nonella, and D. Oesterhelt. BR AT WORK: A computeranimation for the 13-14-cis-model of the photochemical cycle of bacteriorhodopsin. Journal of Molecular Graphics 11(4):258 (1993)

1992

1. H. Grubmüller. On the suitability of efficient many-body algorithms for molecular dynamics simulations of biological macromolecules. In K. I. M. McKinnon and F. Plab, editors, Proceedings of the Second Parallel Numerical Analysis Workshop, June 25-26, Edinburgh, UK 226-238. Edinburgh Parallel Computing Centre, University of Edinburgh (1992)

1991

2. P. Tavan and H. Grubmüller. Selbstorganisation von Assoziativspeichern und Musterklassifikatoren: Rekurrente Signalverarbeitung auf topologischen Merkmalskarten. In Kleinheubacher Berichte, Bd. 34 573-582, Forschungsinstitut beim FTZ, Darmstadt. DBP Telekom (1991)
1. H. Grubmüller, H. Heller, A. Windemuth, and K. Schulten. Generalized Verlet algorithm for efficient molecular dynamics simulations with long-range interactions. Molecular Simulation 6: 121-142 (1991) [pdf]

1990

3. P. Tavan, H. Grubmüller, and H. Kühnel. Self-organization of associative memory and pattern classification: Recurrent signal processing on topological feature maps. Biological Cybernetics 64(2): 95-105 (1990)
2. K. Boehncke, H. Heller, H. Grubmüller, and K. Schulten. Molecular dynamics simulations on a systolic ring of transputers. In Alan S. Wagner, editor, Transputer Research and Applications 3 83-94. North American Transputer Users Group, IOS Press, Van Diemenstraat 94, 1013 CN Amsterdam, The Netherlands (1990)
1. H. Heller, H. Grubmüller, and K. Schulten. Molecular dynamics simulation on a parallel computer. Molecular Simulation 5: 133-165 (1990) [pdf]

1989

1. H. Grubmüller. Dynamiksimulation sehr großer Makromoleküle auf einem Parallelrechner. Master's thesis, Technische Universität München (1989)

1988

1. H. Grubmüller, H. Heller, and K. Schulten. Eine CRAY für 'jedermann'. mc (11): 48-65, November (1988) [pdf] [cover]