Publications of G. Groenhof

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 pK_a calculations. Journal of Chemical Theory and Computation 13 (1), pp. 147 - 160 (2017)

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)

Wolf, M. G.; Grubmüller, H.; Groenhof, G.: Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal 107 (1), pp. 76 - 87 (2014)

Wolf, M. G.; Groenhof, G.: Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry 35 (8), pp. 657 - 671 (2014)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Donnini, S.; Villa, A.; Groenhof, G.; Mark, A. E.; Wierenga, R. K.; Juffer, A. H.: Inclusion of ionization states of ligands in affinity calculations. Proteins: Structure, Function, and Bioinformatics 76 (1), pp. 138 - 150 (2009)