Publications
Articles in peer-reviewed journals:
- M. Boggio-Pasqua, C. F. Burmeister, M. A. Robb, G. Groenhof
Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations
Phys. Chem. Chem. Phys., DOI: 10.1039/C2CP23628A - L. Inhester, C. F. Burmeister, G. Groenhof, H. Grubmueler
Auger spectrum of a water molecule after single and double core ionization
J. Chem. Phys., 136 (2012): 144304 - M. Lopez, H. Vu, C. K. Wang, M. G. Wolf, G. Groenhof, A. Innocenti,
C. T. Supuran, S.-A. Poulsen
Promiscuity of Carbonic Anhydrase II. Unexpected Ester Hydrolysis of Carbohydrate-Based Sulfamate Inhibitors
J. Am. Chem. Soc., 133 (2011), 18452-18462 - Boggio-Pasqua, M., Groenhof, G.
Controlling the Photoreactivity of the Photoactive Yellow Protein Chromophore by Substituting at the p-Coumaric Acid Group
Journal of Physical Chemistry B, 115 (2011), 7021-7028. - Donnini, S., Tegeler, F., Groenhof, G., Grubmueller, H.
Constant pH Molecular Dynamics in Explicit Solvent with lambda-dynamics
Journal of Chemical Theory and Computation, 7 (2011), 1962-1978. - Woehri, A., G. Katona, L. C. Johansson, E. Fritz, E. Malmerberg, M. Andersson, J. Vincent, M. Eklund, M. Cammarata, M. Wulff, J. Davidsson, G. Groenhof and R. Neutze.
Light-induced structural changes in a photosynthetic reaction center caught by Laue diffraction.
Science, 328 (2010), 630-633. - Brakemann, T., G. Weber, M. Andresen, G. Groenhof, A. C. Stiel, S. Trowitzsch, C. Eggeling, H. Grubmueller, S. W. Hell, M. Wahl and S. Jakobs.
Molecular basis of the light-driven switching of the photochromic fluorescent protein padron.
Journal of Biological Chemistry, 285 (2010), 14603-14609. - M. G. Wolf, M. Hoefling, C. Aponte-Santamaria, H. Grubmueller, G. Groenhof.
g membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.
Journal of Computational Chemistry, 31 (2010), 2169-2174. - G. Groenhof, M. Boggio-Pasqua, M.A. Robb.
Computer Simulations of Photobiological Processes: the effect of the protein environment.
Advances in Quantum Chemistry, 59 (2010), 181-212. - M. Boggio-Pasqua, M.A. Robb, G. Groenhof.
Hydrogen bonding controls excited-state decay of the Photoactive Yellow Protein chromophore.
Journal of the American Chemical Society, 131 (2009), 13581-13581. - S. Donnini, A.W. Villa, G. Groenhof, A.E. Mark, R.K. Wierenga, A.H. Juffer.
Inclusion of ionization states of ligands in affinity calculations.
Proteins: Structure, Function, and Bioinformatics, 76 (2009), 138-159. - E. Fabiano, G. Groenhof and W. Thiel.
Approximate switching algorithms for trajectory surface hopping.
Chemical Physics 351 (2008), 111-116. - L.V. Schaefer, G. Groenhof, M. Boggio-Pasqua, M.A. Robb and H. Grubmueller.
Protein environment controls photoswitching of the asFP595 chromophore.
PLoS computational biology, 4 (2008), e1000034. -
G. Groenhof, L.V. Schaefer, M. Boggio-Pasqua, H. Grubmueller and M.A. Robb.
Arginine52 controls the photoisomerization process in photoactive yellow protein.
Journal of the American Chemical Society, 130 (2008), 3250-3251. - M. Boggio-Pasqua, G. Groenhof, L.V. Schaefer, H. Grubmueller and M.A. Robb.
Ultra-fast deactivation channel for thymine dimerization.
Journal of the American Chemical Society, 129 (2007), 10996-10997. -
G. Groenhof, L.V. Schaefer, M. Boggio-Pasqua, M. Goette, H. Grubmueller and M.A. Robb.
Ultra-fast excited state decay of a cytosine-guanine basepair in DNA.
Journal of the American Chemical Society, 129 (2007), 6812-6819. -
L.V. Schaefer, G. Groenhof, A.R. Klingen, G.M. Ullmann, M. Boggio-Pasqua, M.A. Robb and H. Grubmueller.
Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathway, and Absorption Spectra.
Angewandte Chemie, Int. Ed. 119 (2007), 530-536. -
S. Donnini, G. Groenhof, R.K. Wieringa, and A.H. Juffer.
The Planar Conformation of a Strained Proline Ring: a QM/MM Study.
Proteins: Structure, Function, and Bioinformatics, 64 (2006), 700-710. -
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark and H.J.C. Berendsen.
Gromacs: Fast, Flexible and Free.
Journal of Computational Chemistry, 26 (2005): 1701-1718. -
G. Groenhof, M. Bouxin-Cademartory, B. Hess, S.P. de Visser, H.J.C. Berendsen, M. Olivucci, A.E. Mark and M.A. Robb.
Photoactivation of the Photoactive Yellow Protein: Why photon absorption triggers a trans-to-cis isomerization of the chromophore in the protein.
Journal of the American Chemical Society, 126 (2004), 4228-4233. -
G. Groenhof, M.F. Lensink, H.J.C. Berendsen and A.E. Mark.
Signal Transduction in the Photoactive Yellow Protein. II: Proton Transfer Initiates Conformational Changes.
Proteins: Structure, Function, and Genetics, 48 (2002), 212-223. -
G. Groenhof, M.F. Lensink, J.G. Snijders, H.J.C. Berendsen and A.E. Mark.
Signal Transduction in the Photoactive Yellow Protein. I: Photon Absorption and the Isomerization of the Chromophore.
Proteins: Structure, Function, and Genetics, 48 (2002), 202-211.
Book Chapters
-
G. Groenhof, L.V. Schaefer, M. Boggio-Pasqua, M.A. Robb.
Excited state dynamics in biomolecules
In "Handbook of Molecular Biophysics"
Ed. H. Bohr, Wiley, New York (2009) -
M.A. Robb, M.J. Bearpark, M. Boggio-Pasqua, P.A. Hunt, M. Paterson, M. Olivucci, L. Blancafort and G. Groenhof.
Conical Intersections and Photochemical Mechanisms: Characterizing the Conical Intersection Hyperline using Gradients, Second Derivatives, and Dynamics
In "Quantum Dynamics at Conical Intersections"
Ed. S. Althorpe and G. Worth, CPP6, Warrington (2004): 1-3.