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Zeitschriftenartikel (27)

Zeitschriftenartikel
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. Software for Exascale Computing - SPPEXA 2016-2019, S. 517 - 543 (2020)
Zeitschriftenartikel
Dobrev, P.; Donnini, S.; Groenhof, G.; Grubmüller, H.: Accurate three states model for amino acids with two chemically coupled titrating sites in explicit solvent atomistic constant pH simulations and pKa calculations. Journal of Chemical Theory and Computation 13 (1), S. 147 - 160 (2017)
Zeitschriftenartikel
Donnini, S.; Ullmann, T.; Groenhof, G.; Grubmüller, H.: Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation 12 (3), S. 1040 - 1051 (2016)
Zeitschriftenartikel
Wolf, M. G.; Grubmüller, H.; Groenhof, G.: Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal 107 (1), S. 76 - 87 (2014)
Zeitschriftenartikel
Wolf, M. G.; Groenhof, G.: Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry 35 (8), S. 657 - 671 (2014)
Zeitschriftenartikel
Hub, J. S.; de Groot, B. L.; Grubmüller, H.; Groenhof, G.: Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation 10 (1), S. 381 - 390 (2014)
Zeitschriftenartikel
Bennett, W. F. D.; Chen, A. W.; Donnini, S.; Groenhof, G.; Tieleman, D. P.: Constant pH simulations with the coarse-grained MARTINI model—Application to oleic acid aggregates. Canadian Journal of Chemistry 91 (9), S. 839 - 846 (2013)
Zeitschriftenartikel
Li, W.; Edwards, S. A.; Lu, L.; Kubar, T.; Patil, S. P.; Grubmüller, H.; Groenhof, G.; Gräter, F.: Force distribution analysis of mechanochemically reactive dimethylcyclobutene. ChemPhysChem 14 (12), S. 2687 - 2697 (2013)
Zeitschriftenartikel
Inhester, L.; Groenhof, G.; Grubmüller, H.: Core hole screening and decay rates of double core ionized first row hydrides. The Journal of Chemical Physics 138 (16), 164304 (2013)
Zeitschriftenartikel
Vukovic, L.; Burmeister, C. F.; Kral, P.; Groenhof, G.: Control mechanisms of photoisomerization in protonated Schiff bases. The Journal of Physical Chemistry Letters 4 (6), S. 1005 - 1011 (2013)
Zeitschriftenartikel
Wolf, M. G.; Groenhof, G.: Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and water-chloroform partition coefficients. Journal of Computational Chemistry 33 (28), S. 2225 - 2232 (2012)
Zeitschriftenartikel
Boggio-Pasqua, M.; Burmeister, C.; Robb, M. A.; Groenhof, G.: Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics 14 (22), S. 7912 - 7928 (2012)
Zeitschriftenartikel
Inhester, L.; Burmeister, C.; Groenhof, G.; Grubmuller, H.: Auger spectrum of a water molecule after single and double core ionization. Journal of Chemical Physics 136 (14), 144304 (2012)
Zeitschriftenartikel
Lopez, M.; Vu, H.; Wang, C. K.; Wolf, M. G.; Groenhof, G.; Innocenti, A.; Supuran, C. T.; Poulsen, S. A.: Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors. Journal of the American Chemical Society 133 (45), S. 18452 - 18462 (2011)
Zeitschriftenartikel
Boggio-Pasqua, M.; Groenhof, G.: Controlling the photoreactivity of the photoactive yellow protein chromophore by substituting at the p-coumaric acid group. The Journal of Physical Chemistry B 115 (21), S. 7021 - 7028 (2011)
Zeitschriftenartikel
Donnini, S.; Tegeler, F.; Groenhof, G.; Grubmüller, H.: Constant pH molecular dynamics in explicit solvent with lambda-dynamics. Journal of Chemical Theory and Computation 7 (6), S. 1962 - 1978 (2011)
Zeitschriftenartikel
Wolf, M. G.; Hoefling, M.; Aponte-Santamaria, C.; Grubmueller, H.; Groenhof, G.: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. Journal of Computational Chemistry 31 (11), S. 2169 - 2174 (2010)
Zeitschriftenartikel
Brakemann, T.; Weber, G.; Andresen, M.; Groenhof, G.; Stiel, A. C.; Trowitzsch, S.; Eggeling, C.; Grubmueller, H.; Hell, S. W.; Wahl, M. et al.; Jakobs, S.: Molecular basis of the light-driven switching of the photochromic fluorescent protein padron. Journal of Biological Chemistry 285 (19), S. 14603 - 14609 (2010)
Zeitschriftenartikel
Woehri, A.; Katona, G.; Johansson, L. C.; Fritz, E.; Malmerberg, E.; Andersson, M.; Vincent, J.; Eklund, M.; Cammarata, M.; Wulff, M. et al.; Davidsson, J.; Groenhof, G.; Neutze, R.: Light-induced structural changes in a photosynthetic reaction center caught by Laue diffraction. Science 328 (5978), S. 630 - 633 (2010)
Zeitschriftenartikel
Boggio-Pasqua, M.; Robb, M. A.; Groenhof, G.: Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore. Journal of the American Chemical Society 131 (38), S. 13580 - 13581 (2009)
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