Publikationen von G. Groenhof
Alle Typen
Zeitschriftenartikel (26)
Zeitschriftenartikel
13 (1), S. 147 - 160 (2017)
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
Zeitschriftenartikel
12 (3), S. 1040 - 1051 (2016)
Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer. Journal of Chemical Theory and Computation
Zeitschriftenartikel
107 (1), S. 76 - 87 (2014)
Anomalous surface diffusion of protons on lipid membranes. Biophysical Journal
Zeitschriftenartikel
35 (8), S. 657 - 671 (2014)
Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry
Zeitschriftenartikel
10 (1), S. 381 - 390 (2014)
Quantifying artifacts in Ewald simulations of inhomogeneous systems with a net charge. Journal of Chemical Theory and Computation
Zeitschriftenartikel
91 (9), S. 839 - 846 (2013)
Constant pH simulations with the coarse-grained MARTINI model—Application to oleic acid aggregates. Canadian Journal of Chemistry
Zeitschriftenartikel
14 (12), S. 2687 - 2697 (2013)
Force distribution analysis of mechanochemically reactive dimethylcyclobutene. ChemPhysChem
Zeitschriftenartikel
138 (16), 164304 (2013)
Core hole screening and decay rates of double core ionized first row hydrides. The Journal of Chemical Physics
Zeitschriftenartikel
4 (6), S. 1005 - 1011 (2013)
Control mechanisms of photoisomerization in protonated Schiff bases. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
33 (28), S. 2225 - 2232 (2012)
Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and water-chloroform partition coefficients. Journal of Computational Chemistry
Zeitschriftenartikel
14 (22), S. 7912 - 7928 (2012)
Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics
Zeitschriftenartikel
136 (14), 144304 (2012)
Auger spectrum of a water molecule after single and double core ionization. Journal of Chemical Physics
Zeitschriftenartikel
133 (45), S. 18452 - 18462 (2011)
Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors. Journal of the American Chemical Society
Zeitschriftenartikel
115 (21), S. 7021 - 7028 (2011)
Controlling the photoreactivity of the photoactive yellow protein chromophore by substituting at the p-coumaric acid group. The Journal of Physical Chemistry B
Zeitschriftenartikel
7 (6), S. 1962 - 1978 (2011)
Constant pH molecular dynamics in explicit solvent with lambda-dynamics. Journal of Chemical Theory and Computation
Zeitschriftenartikel
31 (11), S. 2169 - 2174 (2010)
g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation. Journal of Computational Chemistry
Zeitschriftenartikel
285 (19), S. 14603 - 14609 (2010)
Molecular basis of the light-driven switching of the photochromic fluorescent protein padron. Journal of Biological Chemistry
Zeitschriftenartikel
328 (5978), S. 630 - 633 (2010)
Light-induced structural changes in a photosynthetic reaction center caught by Laue diffraction. Science
Zeitschriftenartikel
131 (38), S. 13580 - 13581 (2009)
Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore. Journal of the American Chemical Society
Zeitschriftenartikel
76 (1), S. 138 - 150 (2009)
Inclusion of ionization states of ligands in affinity calculations. Proteins: Structure, Function, and Bioinformatics