| Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory L Zanetti-Polzi, S Del Galdo, I Daidone, M D'Abramo, V Barone, M Aschi, ... Physical Chemistry Chemical Physics 20 (37), 24369-24378, 2018 | 53 | 2018 |
| In silico characterization of protein partial molecular volumes and hydration shells S Del Galdo, P Marracino, M D'Abramo, A Amadei Physical Chemistry Chemical Physics 17 (46), 31270-31277, 2015 | 39 | 2015 |
| Hydration shell of antifreeze proteins: unveiling the role of non-ice-binding surfaces L Zanetti-Polzi, AD Biswas, S Del Galdo, V Barone, I Daidone The Journal of Physical Chemistry B 123 (30), 6474-6480, 2019 | 25 | 2019 |
| Hit expansion of a noncovalent SARS-CoV-2 main protease inhibitor J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ... ACS Pharmacology & Translational Science 5 (4), 255-265, 2022 | 23 | 2022 |
| Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models B Chandramouli, S Del Galdo, M Fusè, V Barone, G Mancini Physical Chemistry Chemical Physics 21 (36), 19921-19934, 2019 | 23 | 2019 |
| The ONIOM/PMM model for effective yet accurate simulation of optical and chiroptical spectra in solution: camphorquinone in methanol as a case study S Del Galdo, M Fusè, V Barone Journal of Chemical Theory and Computation 16 (5), 3294-3306, 2020 | 20 | 2020 |
| The unfolding effects on the protein hydration shell and partial molar volume: a computational study S Del Galdo, A Amadei Physical Chemistry Chemical Physics 18 (40), 28175-28182, 2016 | 18 | 2016 |
| Assessment of multi-scale approaches for computing UV–Vis spectra in condensed phases: Toward an effective yet reliable integration of variational and perturbative QM/MM approaches S Del Galdo, B Chandramouli, G Mancini, V Barone Journal of Chemical Theory and Computation 15 (5), 3170-3184, 2019 | 17 | 2019 |
| Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties S Del Galdo, G Mancini, I Daidone, L Zanetti Polzi, A Amadei, V Barone Journal of Computational Chemistry 39 (22), 1747-1756, 2018 | 17 | 2018 |
| Flexible and comprehensive implementation of MD-PMM approach in a general and robust code O Carrillo-Parramon, S Del Galdo, M Aschi, G Mancini, A Amadei, ... Journal of Chemical Theory and Computation 13 (11), 5506-5514, 2017 | 16 | 2017 |
| Density discriminates between thermophilic and mesophilic proteins A Amadei, S Del Galdo, M D’Abramo Journal of Biomolecular Structure and Dynamics 36 (12), 3265-3273, 2018 | 15 | 2018 |
| Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches B Chandramouli, S Del Galdo, G Mancini, N Tasinato, V Barone Biopolymers 109 (10), e23109, 2018 | 13 | 2018 |
| In silico characterization of bimolecular electron transfer reactions: The ferrocene–ferrocenium reaction as a test case S Del Galdo, M Aschi, A Amadei International Journal of Quantum Chemistry 116 (22), 1723-1730, 2016 | 11 | 2016 |
| Mechanistic insights into metal ions transit through threefold ferritin channel B Chandramouli, S Del Galdo, G Mancini, V Barone Biochimica et Biophysica Acta (BBA)-General Subjects 1863 (2), 472-480, 2019 | 9 | 2019 |
| Cpl spectra of camphor derivatives in solution by an integrated QM/MD approach S Del Galdo, M Fusè, V Barone Frontiers in Chemistry 8, 584, 2020 | 8 | 2020 |
| On the role of polydispersity on the phase diagram of colloidal rods CA De Filippo, S Del Galdo, P Corsi, C De Michele, B Capone Soft Matter 19 (9), 1732-1738, 2023 | 6 | 2023 |
| IR spectroscopy of condensed phase systems: Can the environment induce vibrational mode coupling? S Del Galdo, M Aschi, A Amadei Chemical Physics Letters 763, 138168, 2021 | 6 | 2021 |
| Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics G Mancini, S Del Galdo, B Chandramouli, M Pagliai, V Barone Journal of Chemical Theory and Computation 16 (9), 5747-5761, 2020 | 6 | 2020 |
| Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage M D'Abramo, S Del Galdo, A Amadei Physical Chemistry Chemical Physics 21 (41), 23162-23168, 2019 | 5 | 2019 |
| Macromolecular vs molecular crowding in aqueous solutions: A comparative study of PEG400 and ethylene glycol A Semmeq, S Del Galdo, M Chiarini, I Daidone, C Casieri Journal of Molecular Liquids 394, 123713, 2024 | 4 | 2024 |
