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Chemistry

D-Index
46
Citations
26880
World Ranking
15833
National Ranking
93

Overview

Gerrit Groenhof is a researcher affiliated with the University of Jyväskylä in Finland. Their work spans multiple disciplines, with primary contributions to Physics and Astronomy as well as Biochemistry, Genetics and Molecular Biology. They have published extensively, focusing particularly on Atomic and Molecular Physics, and Optics, along with significant contributions to Molecular Biology and Cellular and Molecular Neuroscience.

Their research topics include:

  • Strong Light-Matter Interactions
  • Spectroscopy and Quantum Chemical Studies
  • Photoreceptor and Optogenetics Research
  • Protein Structure and Dynamics
  • Photosynthetic Processes and Mechanisms
  • Thermal Radiation and Cooling Technologies
  • Quantum and Electron Transport Phenomena

Groenhof has contributed to several recent publications, notable among which are:

  • Scalable Constant pH Molecular Dynamics in GROMACS, 2022, Journal of Chemical Theory and Computation
  • The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser, 2020, eLife
  • Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation, 2021, The Journal of Chemical Physics
  • Ultrafast structural changes within a photosynthetic reaction centre, 2020, Nature
  • Best Practices in Constant pH MD Simulations: Accuracy and Sampling, 2022, Journal of Chemical Theory and Computation

Frequent co-authors in Groenhof's research include Dmitry Morozov, Ilia Sokolovskii, Ruth H. Tichauer, Pavel Buslaev, and Noora Aho. These collaborations indicate a network of expertise that spans computational chemistry, molecular simulations, and experimental biophysics.

Their scholarly output is found across several prominent scientific venues. The major publication platforms for their research are:

  • arXiv (Cornell University)
  • Zenodo (CERN European Organization for Nuclear Research)
  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • The Journal of Physical Chemistry Letters

Groenhof's work bridges computational methods and experimental investigations, addressing structural dynamics at molecular and atomic scales. Their scientific contributions involve methodological developments and applications in molecular dynamics simulations, ultrafast spectroscopy, and photoreceptor protein research. This body of work intersects with topics in strong light-matter interactions and the structural mechanisms underpinning photosynthesis and molecular relaxation phenomena.

Best Publications

  • GROMACS: Fast, flexible, and free

    David Van Der Spoel;Erik Lindahl;Berk Hess;Gerrit Groenhof

  • Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein.

    Kanupriya Pande;Christopher D. M. Hutchison;Gerrit Groenhof;Andy Aquila

  • g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.

    Maarten G. Wolf;Martin Hoefling;Camilo Aponte-Santamaría;Helmut Grubmüller

  • Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein.

    Gerrit Groenhof;§ Mathieu Bouxin-Cademartory;Berk Hess;Sam P. de Visser

  • Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

    Jochen S. Hub;Bert L. de Groot;Helmut Grubmüller;Gerrit Groenhof;Gerrit Groenhof

  • Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics.

    Serena Donnini;Florian Tegeler;Gerrit Groenhof;Helmut Grubmüller

  • Visualizing a protein quake with time-resolved X-ray scattering at a free-electron laser.

    David Arnlund;Linda C Johansson;Cecilia Wickstrand;Anton Barty

  • Ultrafast deactivation of an excited cytosine-guanine base pair in DNA.

    G. Groenhof;L. Schaefer;M. Boggio-Pasqua;M. Goette

  • Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry

    Hoi Ling Luk;Johannes Feist;J. Jussi Toppari;Gerrit Groenhof

  • Introduction to QM/MM simulations.

    Gerrit Groenhof

  • Tracking Polariton Relaxation with Multiscale Molecular Dynamics Simulations.

    Gerrit Groenhof;Clàudia Climent;Johannes Feist;Dmitry Morozov

  • Ultrafast deactivation channel for thymine dimerization.

    Martial Boggio-Pasqua;Gerrit Groenhof;Lars V. Schäfer;Helmut Grubmüller

  • Scalable Constant pH Molecular Dynamics in GROMACS

    Unknown

  • Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra**

    Lars V. Schäfer;Gerrit Groenhof;Astrid R. Klingen;G. Matthias Ullmann

  • Light-Induced Structural Changes in a Photosynthetic Reaction Center Caught by Laue Diffraction

    Annemarie B. Wöhri;Gergely Katona;Linda C. Johansson;Emelie Fritz

  • Chromophore protonation state controls photoswitching of the fluoroprotein asFP595.

    Lars V. Schäfer;Gerrit Groenhof;Martial Boggio-Pasqua;Michael A. Robb

  • A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters

    Emmi Pohjolainen;Xi Chen;Sami Malola;Gerrit Groenhof

  • The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.

    Elin Claesson;Weixiao Yuan Wahlgren;Heikki Takala;Heikki Takala;Suraj Pandey

  • Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation

    Ruth H. Tichauer;Johannes Feist;Gerrit Groenhof

  • Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

    G Groenhof;LV Schaefer;M Boggio-Pasqua;H Grubmueller

  • Hydrogen Bonding Controls Excited-State Decay of the Photoactive Yellow Protein Chromophore

    Martial Boggio-Pasqua;Michael A. Robb;Gerrit Groenhof

  • Molecular Basis of the Light-driven Switching of the Photochromic Fluorescent Protein Padron

    Tanja Brakemann;Gert Weber;Gert Weber;Martin Andresen;Gerrit Groenhof

Frequent Co-Authors

Helmut Grubmüller
Helmut Grubmüller Max Planck Society
Michael A. Robb
Michael A. Robb Imperial College London
Keith Moffat
Keith Moffat University of Chicago
Hannu Häkkinen
Hannu Häkkinen University of Jyväskylä
Richard Neutze
Richard Neutze University of Gothenburg
Michael Wulff
Michael Wulff European Synchrotron Radiation Facility
Alan E. Mark
Alan E. Mark University of Queensland
Mika Pettersson
Mika Pettersson University of Jyväskylä
Anton Barty
Anton Barty Universität Hamburg
Petra Fromme
Petra Fromme Arizona State University

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