Vittorio Limongelli
Vittorio Limongelli
USI Lugano (Switzerland)
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Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banas, A Barducci, ...
Nature Methods 16 (8), 670-673, 2019
Funnel metadynamics as accurate binding free-energy method
V Limongelli, M Bonomi, M Parrinello
Proceedings of the National Academy of Sciences 110 (16), 6358-6363, 2013
Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps
P Tiwary, V Limongelli, M Salvalaglio, M Parrinello
Proceedings of the National Academy of Sciences 112 (5), E386-E391, 2015
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition
V Limongelli, M Bonomi, L Marinelli, FL Gervasio, A Cavalli, E Novellino, ...
Proceedings of the National Academy of Sciences 107 (12), 5411-5416, 2010
Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations
R Casasnovas, V Limongelli, P Tiwary, P Carloni, M Parrinello
Journal of the American Chemical Society 139 (13), 4780-4788, 2017
The G‐Triplex DNA
V Limongelli, S De Tito, L Cerofolini, M Fragai, B Pagano, R Trotta, ...
Angewandte Chemie International Edition 52 (8), 2269-2273, 2013
Protein–ligand binding with the coarse-grained Martini model
PCT Souza, S Thallmair, P Conflitti, C Ramrez-Palacios, R Alessandri, ...
Nature communications 11 (1), 3714, 2020
Sampling protein motion and solvent effect during ligand binding
V Limongelli, L Marinelli, S Cosconati, C La Motta, S Sartini, L Mugnaini, ...
Proceedings of the National Academy of Sciences 109 (5), 1467-1472, 2012
Structural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzle
S Cosconati, L Marinelli, R Trotta, A Virno, S De Tito, R Romagnoli, ...
Journal of the American Chemical Society 132 (18), 6425-6433, 2010
Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations
F Moraca, J Amato, F Ortuso, A Artese, B Pagano, E Novellino, S Alcaro, ...
Proceedings of the National Academy of Sciences 114 (11), E2136-E2145, 2017
Ligand binding free energy and kinetics calculation in 2020
V Limongelli
Wiley Interdisciplinary Reviews: Computational Molecular Science, e1455, 2020
Conformational changes in the epidermal growth factor receptor: Role of the transmembrane domain investigated by coarse-grained metadynamics free energy calculations
M Lelimousin, V Limongelli, MSP Sansom
Journal of the American Chemical Society 138 (33), 10611-10622, 2016
Design, synthesis, and biological evaluation of potent dual agonists of nuclear and membrane bile acid receptors
C D’Amore, FS Di Leva, V Sepe, B Renga, C Del Gaudio, MV D’Auria, ...
Journal of Medicinal Chemistry 57 (3), 937-954, 2014
Design, synthesis, and biological evaluation of novel aminobisphosphonates possessing an in vivo antitumor activity through a γδ-T lymphocytes-mediated activation mechanism
D Simoni, N Gebbia, FP Invidiata, M Eleopra, P Marchetti, R Rondanin, ...
Journal of medicinal chemistry 51 (21), 6800-6807, 2008
Ligand binding free-energy calculations with funnel metadynamics
S Raniolo, V Limongelli
Nature Protocols 15 (9), 2837-2866, 2020
Mechanistic insight into ligand binding to G-quadruplex DNA
FS Di Leva, E Novellino, A Cavalli, M Parrinello, V Limongelli
Nucleic acids research 42 (9), 5447-5455, 2014
Calmodulin-dependent kinase II mediates vascular smooth muscle cell proliferation and is potentiated by extracellular signal regulated kinase
E Cipolletta, S Monaco, AS Maione, L Vitiello, P Campiglia, L Pastore, ...
Endocrinology 151 (6), 2747-2759, 2010
G-triplex structure and formation propensity
L Cerofolini, J Amato, A Giachetti, V Limongelli, E Novellino, M Parrinello, ...
Nucleic acids research 42 (21), 13393-13404, 2014
Modeling of Cdc25B dual specifity protein phosphatase inhibitors: docking of ligands and enzymatic inhibition mechanism
A Lavecchia, S Cosconati, V Limongelli, E Novellino
ChemMedChem: Chemistry Enabling Drug Discovery 1 (5), 540-550, 2006
Investigating the Mechanism of Substrate Uptake and Release in the Glutamate Transporter Homologue GltPh through Metadynamics Simulations
G Grazioso, V Limongelli, D Branduardi, E Novellino, C De Micheli, ...
Journal of the American Chemical Society 134 (1), 453-463, 2012
Il sistema al momento non pu eseguire l'operazione. Riprova pi tardi.
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