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Vittorio Limongelli

Showing results (1-10 of 82) with videos related to

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Frontiers in Molecular Biosciences|December 30, 2021
Improving Small-Molecule Force Field Parameters in Ligand Binding StudiesStefano Raniolo, Vittorio Limongelli
Nature Protocols|August 21, 2020
Ligand binding free-energy calculations with funnel metadynamicsStefano Raniolo, Vittorio Limongelli
Journal of Chemical Theory and Computation|May 27, 2016
The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by MutationsFederico Comitani, Vittorio Limongelli, Carla Molteni
Scientific Reports|February 13, 2015
Energetics and structural characterization of the large-scale functional motion of adenylate kinaseElena Formoso, Vittorio Limongelli, Michele Parrinello
Journal of Chemical Theory and Computation|September 1, 2023
Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-FriendlinessPaolo Conflitti, Stefano Raniolo, Vittorio Limongelli
Proceedings of the National Academy of Sciences of the United States of America|April 5, 2013
Funnel metadynamics as accurate binding free-energy methodVittorio Limongelli, Massimiliano Bonomi, Michele Parrinello
The Journal of Chemical Physics|August 19, 2025
HEroBM: A deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structuresDaniele Angioletti, Stefano Raniolo, Vittorio Limongelli
Journal of Chemical Theory and Computation|December 13, 2018
Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective VariablesZ Faidon Brotzakis, Vittorio Limongelli, Michele Parrinello
Frontiers in Molecular Biosciences|May 24, 2021
Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling ApproachAlessandra de Felice, Simone Aureli, Vittorio Limongelli
Journal of the American Chemical Society|July 27, 2016
Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy CalculationsMickaël Lelimousin, Vittorio Limongelli, Mark S P Sansom
Pageof 9

Showing results (1-10 of 82) with videos related to

Sort By:
Pageof 9
Frontiers in Molecular Biosciences|December 30, 2021
Improving Small-Molecule Force Field Parameters in Ligand Binding StudiesStefano Raniolo, Vittorio Limongelli
Nature Protocols|August 21, 2020
Ligand binding free-energy calculations with funnel metadynamicsStefano Raniolo, Vittorio Limongelli
Journal of Chemical Theory and Computation|May 27, 2016
The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by MutationsFederico Comitani, Vittorio Limongelli, Carla Molteni
Scientific Reports|February 13, 2015
Energetics and structural characterization of the large-scale functional motion of adenylate kinaseElena Formoso, Vittorio Limongelli, Michele Parrinello
Journal of Chemical Theory and Computation|September 1, 2023
Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-FriendlinessPaolo Conflitti, Stefano Raniolo, Vittorio Limongelli
Proceedings of the National Academy of Sciences of the United States of America|April 5, 2013
Funnel metadynamics as accurate binding free-energy methodVittorio Limongelli, Massimiliano Bonomi, Michele Parrinello
The Journal of Chemical Physics|August 19, 2025
HEroBM: A deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structuresDaniele Angioletti, Stefano Raniolo, Vittorio Limongelli
Journal of Chemical Theory and Computation|December 13, 2018
Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective VariablesZ Faidon Brotzakis, Vittorio Limongelli, Michele Parrinello
Frontiers in Molecular Biosciences|May 24, 2021
Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling ApproachAlessandra de Felice, Simone Aureli, Vittorio Limongelli
Journal of the American Chemical Society|July 27, 2016
Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy CalculationsMickaël Lelimousin, Vittorio Limongelli, Mark S P Sansom
Pageof 9