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Nature Communications|July 24, 2025
Nanoscale size effects in α-FAPbI<sub>3</sub> evinced by large-scale ab initio simulationsVirginia Carnevali, Lorenzo Agosta, Vladislav Slama, et al.
Journal of the American Chemical Society|January 17, 2018
Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable MetalloproteinEsra Bozkurt, Marta A S Perez, Ruud Hovius, et al.
Journal of Chemical Information and Modeling|May 6, 2025
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and MoreAndrej Antalík, Andrea Levy, Sophia K Johnson, et al.
Current Opinion in Structural Biology|April 30, 2024
Multiscale biomolecular simulations in the exascale eraDavid Carrasco-Busturia, Emiliano Ippoliti, Simone Meloni, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 5, 2003
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in waterUte F Röhrig, Irmgard Frank, Jürg Hutter, et al.
Journal of the American Chemical Society|September 30, 2004
Water-assisted reaction mechanism of monozinc beta-lactamasesMatteo Dal Peraro, Leticia I Llarrull, Ursula Rothlisberger, et al.
The Journal of Physical Chemistry Letters|September 28, 2016
Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar CellsWolfgang Tress, Beatrice Beyer, Negar Ashari Astani, et al.
Proteins|September 19, 2007
Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics studyMaria Carola Colombo, Joost Vandevondele, Sabine Van Doorslaer, et al.
The Journal of Physical Chemistry. B|January 7, 2009
Importance of van der Waals interactions in liquid waterI-Chun Lin, Ari P Seitsonen, Maurício D Coutinho-Neto, et al.
The Journal of Physical Chemistry. B|November 2, 2016
Does Proton Conduction in the Voltage-Gated H<sup>+</sup> Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?Siri C van Keulen, Eleonora Gianti, Vincenzo Carnevale, et al.
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