| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 812 | 2019 |
| Protein–ligand binding with the coarse-grained Martini model PCT Souza, S Thallmair, P Conflitti, C Ramírez-Palacios, R Alessandri, ... Nature communications 11 (1), 3714, 2020 | 188 | 2020 |
| Ligand binding free-energy calculations with funnel metadynamics S Raniolo, V Limongelli Nature Protocols 15 (9), 2837-2866, 2020 | 133 | 2020 |
| The molecular mechanism underlying ligand binding to the membrane-embedded site of a G-protein-coupled receptor X Yuan, S Raniolo, V Limongelli, Y Xu Journal of chemical theory and computation 14 (5), 2761-2770, 2018 | 48 | 2018 |
| Ligand binding, unbinding, and allosteric effects: deciphering small-molecule modulation of HSP90 I D’Annessa, S Raniolo, V Limongelli, D Di Marino, G Colombo Journal of chemical theory and computation 15 (11), 6368-6381, 2019 | 46 | 2019 |
| Targeting cytokine release through the differential modulation of Nrf2 and NF-κB pathways by electrophilic/non-electrophilic compounds F Fagiani, M Catanzaro, E Buoso, F Basagni, D Di Marino, S Raniolo, ... Frontiers in pharmacology 11, 1256, 2020 | 20 | 2020 |
| Aggregation propensity of Aib homo‐peptides of different length: an insight from molecular dynamics simulations G Bocchinfuso, P Conflitti, S Raniolo, M Caruso, C Mazzuca, E Gatto, ... Journal of Peptide Science 20 (7), 494-507, 2014 | 18 | 2014 |
| Improving small-molecule force field parameters in ligand binding studies S Raniolo, V Limongelli Frontiers in molecular biosciences 8, 760283, 2021 | 17 | 2021 |
| Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness P Conflitti, S Raniolo, V Limongelli Journal of chemical theory and computation 19 (18), 6047-6061, 2023 | 13 | 2023 |
| Rational design of antiangiogenic helical oligopeptides targeting the vascular endothelial growth factor receptors S Zanella, G Bocchinfuso, M De Zotti, D Arosio, F Marino, S Raniolo, ... Frontiers in Chemistry 7, 170, 2019 | 13 | 2019 |
| DDT-Drug Discovery Tool: a fast and intuitive graphics user interface for docking and molecular dynamics analysis S Aureli, D Di Marino, S Raniolo, V Limongelli Bioinformatics 35 (24), 5328-5330, 2019 | 7 | 2019 |
| Transferring chemical and energetic knowledge between molecular systems with machine learning S Heydari, S Raniolo, L Livi, V Limongelli Communications chemistry 6 (1), 13, 2023 | 5 | 2023 |
| Uracil/H+ Symport by FurE Refines Aspects of the Rocking-bundle Mechanism of APC-type Transporters I Zantza, Y Pyrris, S Raniolo, GF Papadaki, G Lambrinidis, V Limongelli, ... Journal of Molecular Biology 435 (19), 168226, 2023 | 4 | 2023 |
| HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representations D Angioletti, S Raniolo, V Limongelli arXiv preprint arXiv:2404.16911, 2024 | 2 | 2024 |
| Conformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomerase S Aureli, VB Cardenas, S Raniolo, V Limongelli Communications chemistry 6 (1), 242, 2023 | 2 | 2023 |
| PLUMED tutorials: A collaborative, community-driven learning ecosystem GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, ... arXiv preprint arXiv:2412.03595, 2024 | 1 | 2024 |
| Targeting the mRNAs Translation Process: A Novel Theoretical Based Approach to Design Tailored Anticancer Agents D Di Marino, S Raniolo, A Gori, V Limongelli Biophysical Journal 116 (3), 152a, 2019 | 1 | 2019 |
| To bind or not to bind: diagnosing false positives for 1: 1 binding to G-Protein AE Baker, MN Hoogstra, NJ Pehrson, AE Jipping, OR Daspit, MA Grabill, ... Supramolecular Chemistry, 1-11, 2025 | | 2025 |
| Translational takedown: CYFIP1-based peptidomimetic against cancer and fragile X Syndrome A Romagnoli, S Raniolo, A Gori, A De Luca, V Limongelli, D Di Marino Biophysical Journal 123 (3), 184a, 2024 | | 2024 |
| Conformational plasticity and allosteric communication networks govern Shelterin protein TPP1 binding to human telomerase S Aureli, S Raniolo, V Limongelli bioRxiv, 2023.02. 02.526655, 2023 | | 2023 |
Vittorio LimongelliUSI Lugano (Switzerland)Verified email at usi.ch