| Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer J Chen, I Guccini, D Di Mitri, D Brina, A Revandkar, M Sarti, E Pasquini, ... Nature genetics 50 (2), 219-228, 2018 | 125 | 2018 |
| Structural biology of STAT3 and its implications for anticancer therapies development J Sgrignani, M Garofalo, M Matkovic, J Merulla, CV Catapano, A Cavalli International journal of molecular sciences 19 (6), 1591, 2018 | 85 | 2018 |
| Functionalized Fe‐filled multiwalled carbon nanotubes as multifunctional scaffolds for magnetization of cancer cells R Marega, F De Leo, F Pineux, J Sgrignani, A Magistrato, AD Naik, ... Advanced Functional Materials 23 (25), 3173-3184, 2013 | 65 | 2013 |
| Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study J Sgrignani, A Magistrato Journal of chemical information and modeling 52 (6), 1595-1606, 2012 | 62 | 2012 |
| Structural investigation of the 7-chloro-3-hydroxy-1 H-quinazoline-2, 4-dione scaffold to obtain AMPA and kainate receptor selective antagonists. synthesis, pharmacological … V Colotta, D Catarzi, F Varano, O Lenzi, G Filacchioni, C Costagli, A Galli, ... Journal of medicinal chemistry 49 (20), 6015-6026, 2006 | 61 | 2006 |
| Tuning the activity of Zn (II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases C Bazzicalupi, A Bencini, C Bonaccini, C Giorgi, P Gratteri, S Moro, ... Inorganic chemistry 47 (12), 5473-5484, 2008 | 56 | 2008 |
| The Structural Role of Mg2+ Ions in a Class I RNA Polymerase Ribozyme: A Molecular Simulation Study J Sgrignani, A Magistrato The Journal of Physical Chemistry B 116 (7), 2259-2268, 2012 | 55 | 2012 |
| QM/MM MD simulations on the enzymatic pathway of the human flap endonuclease (hFEN1) elucidating common cleavage pathways to RNase H enzymes J Sgrignani, A Magistrato Acs Catalysis 5 (6), 3864-3875, 2015 | 46 | 2015 |
| Single or Multiple Access Channels to the CYP450s Active Site? an Answer from Free Energy Simulations of the Human Aromatase Enzyme AC Alessandra Magistrato, Jacopo Sgrignani, Rolf Krause J. Phys. Chem. Letter, 2017 | 44 | 2017 |
| Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities? J Sgrignani, M Bon, G Colombo, A Magistrato Journal of chemical information and modeling 54 (10), 2856-2868, 2014 | 43 | 2014 |
| The inactivation of TEM-1 by Avibactam (NXL-104): insights from QM/MM metadynamics simulations. CG Sgrignani J, Grazioso G, De Amici M Biochemistry, 2014 | 38* | 2014 |
| Structural and Dynamic Properties of Monoclonal Antibodies Immobilized on CNTs: A Computational Study AM Federica De Leo, Jacopo Sgrignani, Davide Bonifazi Chemistry an European Journal, 2013 | 32 | 2013 |
| First-principles modeling of biological systems and structure-based drug-design J Sgrignani, A Magistrato Current computer-aided drug design 9 (1), 15-34, 2013 | 30 | 2013 |
| Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer A Spinello, S Martini, F Berti, M Pennati, M Pavlin, J Sgrignani, G Grazioso, ... European journal of medicinal chemistry 168, 253-262, 2019 | 29 | 2019 |
| Role of water in the puzzling mechanism of the final aromatization step promoted by the human aromatase enzyme. Insights from QM/MM MD simulations J Sgrignani, M Iannuzzi, A Magistrato Journal of chemical information and modeling 55 (10), 2218-2226, 2015 | 26 | 2015 |
| A candidate ion-retaining state in the inward-facing conformation of sodium/galactose symporter: clues from atomistic simulations I Bisha, A Laio, A Magistrato, A Giorgetti, J Sgrignani Journal of Chemical Theory and Computation 9 (2), 1240-1246, 2013 | 26 | 2013 |
| Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations J Sgrignani, C Bonaccini, G Grazioso, M Chioccioli, A Cavalli, P Gratteri Journal of computational chemistry 30 (15), 2443-2454, 2009 | 25 | 2009 |
| Molecular dynamics of biomolecules through direct analysis of dipolar couplings. O Simon, E Dariusz, S Jacopo, C Andrea J. Am. Chem. Soc., 2015 | 24 | 2015 |
| Covalent docking of selected boron-based serine beta-lactamase inhibitors J Sgrignani, B Novati, G Colombo, G Grazioso Journal of Computer-Aided Molecular Design 29, 441-450, 2015 | 21 | 2015 |
| Theoretical studies of homogeneous catalysts mimicking nitrogenase J Sgrignani, D Franco, A Magistrato Molecules 16 (1), 442-465, 2011 | 21 | 2011 |
Alessandra MagistratoResearch Director, CNR-IOM at SISSAVerified email at sissa.it
