Gerrit Groenhof
Gerrit Groenhof
professor of chemistry, University of Jyväskylä
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GROMACS: fast, flexible, and free
D Van Der Spoel, E Lindahl, B Hess, G Groenhof, AE Mark, ...
Journal of computational chemistry 26 (16), 1701-1718, 2005
Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein
K Pande, CDM Hutchison, G Groenhof, A Aquila, JS Robinson, J Tenboer, ...
Science 352 (6286), 725-729, 2016
g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation
MG Wolf, M Hoefling, C Aponte‐Santamaría, H Grubmüller, G Groenhof
Journal of computational chemistry 31 (11), 2169-2174, 2010
Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis isomerization of the chromophore in the protein
G Groenhof, M Bouxin-Cademartory, B Hess, SP De Visser, ...
Journal of the American Chemical Society 126 (13), 4228-4233, 2004
Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge
JS Hub, BL De Groot, H Grubmüller, G Groenhof
Journal of chemical theory and computation 10 (1), 381-390, 2014
Constant pH molecular dynamics in explicit solvent with λ-dynamics
S Donnini, F Tegeler, G Groenhof, H Grubmüller
Journal of chemical theory and computation 7 (6), 1962-1978, 2011
Visualizing a protein quake with time-resolved X-ray scattering at a free-electron laser
D Arnlund, LC Johansson, C Wickstrand, A Barty, GJ Williams, ...
Nature methods 11 (9), 923-926, 2014
Ultrafast deactivation of an excited cytosine− guanine base pair in DNA
G Groenhof, LV Schäfer, M Boggio-Pasqua, M Goette, H Grubmüller, ...
Journal of the American Chemical Society 129 (21), 6812-6819, 2007
Ultrafast deactivation channel for thymine dimerization
M Boggio-Pasqua, G Groenhof, LV Schäfer, H Grubmüller, MA Robb
Journal of the American Chemical Society 129 (36), 10996-10997, 2007
Introduction to QM/MM simulations
G Groenhof
Biomolecular simulations: methods and protocols, 43-66, 2013
Multiscale molecular dynamics simulations of polaritonic chemistry
HL Luk, J Feist, JJ Toppari, G Groenhof
Journal of chemical theory and computation 13 (9), 4324-4335, 2017
Photoswitching of the fluorescent protein asFP595: mechanism, proton pathways, and absorption spectra
LV Schäfer, G Groenhof, AR Klingen, GM Ullmann, M Boggio‐Pasqua, ...
Angewandte Chemie International Edition 46 (4), 530-536, 2007
Light-induced structural changes in a photosynthetic reaction center caught by Laue diffraction
AB Wöhri, G Katona, LC Johansson, E Fritz, E Malmerberg, M Andersson, ...
science 328 (5978), 630-633, 2010
GROMACS: fast, flexible, and free
HJC Berendsen, B Hess, E Lindahl, D Van Der Spoel, AE Mark, ...
J. Comput. Chem 26 (16), 1701-1718, 2005
Chromophore protonation state controls photoswitching of the fluoroprotein asFP595
LV Schäfer, G Groenhof, M Boggio-Pasqua, MA Robb, H Grubmüller
PLoS Computational Biology 4 (3), e1000034, 2008
Tracking polariton relaxation with multiscale molecular dynamics simulations
G Groenhof, C Climent, J Feist, D Morozov, JJ Toppari
The journal of physical chemistry letters 10 (18), 5476-5483, 2019
Arginine52 controls the photoisomerization process in photoactive yellow protein
G Groenhof, LV Schäfer, M Boggio-Pasqua, H Grubmüller, MA Robb
Journal of the American Chemical Society 130 (11), 3250-3251, 2008
Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore
M Boggio-Pasqua, MA Robb, G Groenhof
Journal of the American Chemical Society 131 (38), 13580-13581, 2009
Molecular basis of the light-driven switching of the photochromic fluorescent protein Padron
T Brakemann, G Weber, M Andresen, G Groenhof, AC Stiel, S Trowitzsch, ...
Journal of biological chemistry 285 (19), 14603-14609, 2010
Signal transduction in the photoactive yellow protein. I. Photon absorption and the isomerization of the chromophore
G Groenhof, MF Lensink, HJC Berendsen, JG Snijders, AE Mark
Proteins: Structure, Function, and Bioinformatics 48 (2), 202-211, 2002
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