Dr. Gerrit Groenhof

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  • 2020 | Journal Article | Erratum
    ​ ​Correction to “Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides”​
    Dobrev, P.; Vemulapalli, S. P. B.; Nath, N. ; Griesinger, C. ; Groenhof, G.   & Grubmüller, H. ​ (2020) 
    Journal of Chemical Theory and Computation, 16(7) pp. 4753​-4753​.​ DOI: https://doi.org/10.1021/acs.jctc.0c00500 
    ​Details  DOI 
  • 2017 | Journal Article | Research Paper
    ​ ​Cationic and Anionic Impact on the Electronic Structure of Liquid Water​
    Yin, Z.; Inhester, L.; Thekku Veedu, S.; Quevedo, W.; Pietzsch, A.; Wernet, P. & Groenhof, G.  et al.​ (2017) 
    The journal of physical chemistry letters, 8(16) pp. 3759​-3764​.​ DOI: https://doi.org/10.1021/acs.jpclett.7b01392 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article
    ​ ​Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pK(a) Calculations​
    Dobrev, P.; Donnini, S.; Groenhof, G.   & Grubmüller, H. ​ (2017) 
    Journal of chemical theory and computation, 13(1) pp. 147​-160​.​ DOI: https://doi.org/10.1021/acs.jctc.6b00807 
    ​Details  DOI  PMID  PMC 
  • 2016 | Journal Article
    ​ ​Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer​
    Donnini, S.; Ullmann, R. T.; Groenhof, G.   & Grubmüller, H. ​ (2016) 
    Journal of Chemical Theory and Computation, 12(3) pp. 1040​-1051​.​ DOI: https://doi.org/10.1021/acs.jctc.5b01160 
    ​Details  DOI  PMID  PMC 
  • 2016 | Journal Article | Erratum
    ​ ​Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation​
    Wolf, M. G.; Hoefling, M.; Aponte-Santamaría, C.; Grubmüller, H.   & Groenhof, G. ​ (2016) 
    Journal of Computational Chemistry, 37(21) pp. 2038​-2038​.​ DOI: https://doi.org/10.1002/jcc.24386 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​The Low Barrier Hydrogen Bond in the Photoactive Yellow Protein: A Vacuum Artifact Absent in the Crystal and Solution​
    Graen, T.; Inhester, L.; Clemens, M.; Grubmüller, H.   & Groenhof, G. ​ (2016) 
    Journal of the American Chemical Society, 138(51) pp. 16620​-16631​.​ DOI: https://doi.org/10.1021/jacs.6b05609 
    ​Details  DOI 
  • 2014 | Journal Article
    ​ ​Anomalous Surface Diffusion of Protons on Lipid Membranes​
    Wolf, M.; Grubmüller, H.   & Groenhof, G. ​ (2014) 
    Biophysical Journal, 107(1) pp. 76​-87​.​ DOI: https://doi.org/10.1016/j.bpj.2014.04.062 
    ​Details  DOI 
  • 2014 | Journal Article | Erratum
    ​ ​Erratum: “Auger spectrum of a water molecule after single and double core ionization” [J. Chem. Phys. 136, 144304 (2012)]​
    Inhester, L.; Burmeister, C. F.; Groenhof, G.   & Grubmüller, H. ​ (2014) 
    The Journal of Chemical Physics, 141(6) pp. 069904​.​ DOI: https://doi.org/10.1063/1.4892982 
    ​Details  DOI 
  • 2014 | Journal Article | Erratum
    ​ ​Erratum: “Core hole screening and decay rates of double core ionized first row hydrides” [J. Chem. Phys. 138, 164304 (2013)]​
    Inhester, L.; Groenhof, G.   & Grubmüller, H. ​ (2014) 
    The Journal of Chemical Physics, 141(6) art. 069902​.​ DOI: https://doi.org/10.1063/1.4892983 
    ​Details  DOI 
  • 2014 | Journal Article | Research Paper
    ​ ​Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge​
    Hub, J. S. ; Groot, B. L. de ; Grubmüller, H.   & Groenhof, G. ​ (2014) 
    Journal of Chemical Theory and Computation, 10(1) pp. 381​-390​.​ DOI: https://doi.org/10.1021/ct400626b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article | Erratum
    ​ ​Correction to Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics​
    Donnini, S.; Tegeler, F. ; Groenhof, G.   & Grubmüller, H. ​ (2013) 
    Journal of Chemical Theory and Computation, 9(7) pp. 3261​-3261​.​ DOI: https://doi.org/10.1021/ct400439g 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Core hole screening and decay rates of double core ionized first row hydrides​
    Inhester, L.; Groenhof, G.   & Grubmüller, H. ​ (2013) 
    The Journal of Chemical Physics, 138(16) art. 164304​.​ DOI: https://doi.org/10.1063/1.4801660 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene​
    Li, W.; Edwards, S. A.; Lu, L.; Kubar, T.; Patil, S. P.; Grubmüller, H.   & Groenhof, G.  et al.​ (2013) 
    ChemPhysChem, 14(12) pp. 2687​-2697​.​ DOI: https://doi.org/10.1002/cphc.201300252 
    ​Details  DOI 
  • 2012 | Journal Article
    ​ ​Auger spectrum of a water molecule after single and double core ionization​
    Inhester, L.; Burmeister, C.; Groenhof, G.   & Grubmüller, H. ​ (2012) 
    The Journal of Chemical Physics, 136(14) art. 144304​.​ DOI: https://doi.org/10.1063/1.3700233 
    ​Details  DOI  PMID  PMC 
  • 2012 | Journal Article
    ​ ​Auger Spectrum of a Water Molecule after Single and Double Core-Ionization by Intense X-Ray Radiation​
    Inhester, L.; Groenhof, G.   & Grubmüller, H. ​ (2012) 
    Biophysical Journal, 102(3) pp. 392a​.​ DOI: https://doi.org/10.1016/j.bpj.2011.11.2141 
    ​Details  DOI 
  • 2012 | Journal Article
    ​ ​Efficient Dynamic Protonation and Constant pH Simulations with Explicit Solvent: Calculation of Apparent pKa Values in Proteins​
    Dobrev, P.; Donnini, S.; Groenhof, G.   & Grubmüller, H. ​ (2012) 
    Biophysical Journal, 102(3) pp. 40a​.​ DOI: https://doi.org/10.1016/j.bpj.2011.11.245 
    ​Details  DOI 
  • 2011 | Journal Article
    ​ ​Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics​
    Donnini, S.; Tegeler, F. ; Groenhof, G.   & Grubmüller, H. ​ (2011) 
    Journal of Chemical Theory and Computation, 7(6) pp. 1962​-1978​.​ DOI: https://doi.org/10.1021/ct200061r 
    ​Details  DOI  PMID  PMC 
  • 2010 | Journal Article
    ​ ​g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation​
    Wolf, M.; Hoefling, M.; Aponte-Santamaria, C.; Grubmüller, H.   & Groenhof, G. ​ (2010) 
    Journal of Computational Chemistry, 31(11) pp. 2169​-2174​.​ DOI: https://doi.org/10.1002/jcc.21507 
    ​Details  DOI  PMID  PMC 
  • 2010 | Journal Article | Research Paper
    ​ ​Molecular Basis of the Light-driven Switching of the Photochromic Fluorescent Protein Padron​
    Brakemann, T. ; Weber, G. ; Andresen, M. ; Groenhof, G. ; Stiel, A. C. ; Trowitzsch, S.   & Eggeling, C.  et al.​ (2010) 
    Journal of biological chemistry, 285(19) pp. 14603​-14609​.​ DOI: https://doi.org/10.1074/jbc.M109.086314 
    ​Details  DOI  PMID  PMC  WoS 
  • 2008 | Journal Article
    ​ ​Chromophore protonation state controls photoswitching of the fluoroprotein asFP595​
    Schäfer, L. ; Groenhof, G. ; Boggio-Pasqua, M.; Robb, M. & Grubmüller, H. ​ (2008) 
    PLoS Computational Biology, 4(3) art. e1000034​.​ DOI: https://doi.org/10.1371/journal.pcbi.1000034 
    ​Details  DOI  PMID  PMC 
  • 2008 | Journal Article
    ​ ​Arginine52 controls the photoisomerization process in photoactive yellow protein​
    Groenhof, G. ; Schäfer, L. ; Boggio-Pasqua, M.; Grubmüller, H.   & Robb, M.​ (2008) 
    Journal of the American Chemical Society, 130(11) pp. 3250​-3251​.​ DOI: https://doi.org/10.1021/ja078024u 
    ​Details  DOI  PMID  PMC 
  • 2007 | Journal Article
    ​ ​Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra​
    Schäfer, L. ; Groenhof, G. ; Klingen, A.; Ullmann, G.; Boggio-Pasqua, M.; Robb, M. & Grubmüller, H. ​ (2007) 
    Angewandte Chemie International Edition, 46(4) pp. 530​-536​.​ DOI: https://doi.org/10.1002/ange.200602315 
    ​Details  DOI 
  • 2007 | Journal Article
    ​ ​Ultrafast Deactivation Channel for Thymine Dimerization​
    Boggio-Pasqua, M.; Groenhof, G. ; Schäfer, L. V. ; Grubmüller, H.   & Robb, M. A.​ (2007) 
    Journal of the American Chemical Society, 129(36) pp. 10996​-10997​.​ DOI: https://doi.org/10.1021/ja073628j 
    ​Details  DOI 
  • 2007 | Journal Article
    ​ ​Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA​
    Groenhof, G. ; Schäfer, L. V. ; Boggio-Pasqua, M.; Goette, M.; Grubmüller, H.   & Robb, M. A.​ (2007) 
    Journal of the American Chemical Society, 129(21) pp. 6812​-6819​.​ DOI: https://doi.org/10.1021/ja069176c 
    ​Details  DOI 

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