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Journal Article (27)

1.
Journal Article
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, pp. 517 - 543 (2020)
2.
Journal Article
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), pp. 147 - 160 (2017)
3.
Journal Article
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), pp. 1040 - 1051 (2016)
4.
Journal Article
Wolf, M. G.; Grubmüller, H.; Groenhof, G.: Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal 107 (1), pp. 76 - 87 (2014)
5.
Journal Article
Wolf, M. G.; Groenhof, G.: Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry 35 (8), pp. 657 - 671 (2014)
6.
Journal Article
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), pp. 381 - 390 (2014)
7.
Journal Article
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), pp. 839 - 846 (2013)
8.
Journal Article
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), pp. 2687 - 2697 (2013)
9.
Journal Article
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)
10.
Journal Article
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), pp. 1005 - 1011 (2013)
11.
Journal Article
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), pp. 2225 - 2232 (2012)
12.
Journal Article
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), pp. 7912 - 7928 (2012)
13.
Journal Article
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)
14.
Journal Article
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), pp. 18452 - 18462 (2011)
15.
Journal Article
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), pp. 7021 - 7028 (2011)
16.
Journal Article
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), pp. 1962 - 1978 (2011)
17.
Journal Article
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), pp. 2169 - 2174 (2010)
18.
Journal Article
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), pp. 14603 - 14609 (2010)
19.
Journal Article
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), pp. 630 - 633 (2010)
20.
Journal Article
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), pp. 13580 - 13581 (2009)
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