| How reproducible are QM/MM simulations? Lessons from computational studies of the covalent inhibition of the SARS-CoV-2 main protease by carmofur G Giudetti, I Polyakov, BL Grigorenko, S Faraji, AV Nemukhin, AI Krylov Journal of Chemical Theory and Computation 18 (8), 5056-5067, 2022 | 16 | 2022 |
| Multiscale simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms BL Grigorenko, IV Polyakov, MG Khrenova, G Giudetti, S Faraji, AI Krylov, ... Journal of the American Chemical Society 145 (24), 13204-13214, 2023 | 14 | 2023 |
| Theoretical insights into the effect of size and substitution patterns of azobenzene derivatives on the DNA G-quadruplex KG Moghaddam, G Giudetti, W Sipma, S Faraji Physical Chemistry Chemical Physics 22 (46), 26944-26954, 2020 | 11 | 2020 |
| Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior M Alessio, S Kotaru, G Giudetti, AI Krylov The Journal of Physical Chemistry C 127 (7), 3647-3659, 2023 | 4 | 2023 |
| QM/MM simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms BL Grigorenko, IV Polyakov, MG Khrenova, G Giudetti, S Faraji, AI Krylov, ... | 1 | 2023 |
| A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein G Giudetti, AR Blinova, BL Grigorenko, AI Krylov | | 2024 |
| Simulations Across Scales: Insights into Biomolecular Mechanisms, Magnetic Materials, and Optical Processes G Giudetti | | 2024 |
| Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach G Giudetti, M Mukherjee, S Nandi, S Agrawal, O Prezhdo, A Nakano | | 2023 |
| Computational Study of Styryl-based Dyes for the Development of Novel Biomarkers of RNA G Giudetti, AI Krylov | | |
Anna KrylovProfessor of Chemistry, University of Southern CaliforniaVerified email at usc.edu
