Goran Giudetti

How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

Goran Giudetti, Igor V. Polyakov, Bella L. Grigorenko et al. · Journal of Chemical Theory and Computation · 2022 · 25 citations · Full text

Natural Sciences, Biochemistry, Chemistry +17

Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova et al. · Journal of the American Chemical Society · 2023 · 23 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Theoretical insights into the effect of size and substitution patterns of azobenzene derivatives on the DNA G-quadruplex

Kiana Gholamjani Moghaddam, Goran Giudetti, Wouter Sipma et al. · Physical Chemistry Chemical Physics · 2020 · 13 citations · Full text

Natural Sciences, Chemistry, Physics +15

Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of Its Magnetic Behavior

Maristella Alessio, Saikiran Kotaru, Goran Giudetti et al. · The Journal of Physical Chemistry C · 2023 · 11 citations

Natural Sciences, Chemistry, Physics +17