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Marco Pagliai

Showing results (1-10 of 76) with videos related to

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Journal of Chemical Theory and Computation|January 30, 2019
Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic MoleculesDario Vassetti, Marco Pagliai, Piero Procacci
Chemical Physics Letters|April 22, 2020
Identification of potential binders of the main protease 3CL<sup>pro</sup> of the COVID-19 via structure-based ligand design and molecular modelingMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero Procacci
The Journal of Physical Chemistry. A|June 18, 2014
Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effectsMarco Pagliai, Gianni Cardini, Roberto Cammi
The Journal of Physical Chemistry. B|July 21, 2006
Solvation dynamics of Li+ and Cl- ions in liquid methanolMarco Pagliai, Gianni Cardini, Vincenzo Schettino
Nanomaterials (Basel, Switzerland)|April 3, 2021
Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic StudyCristina Gellini, Marina Macchiagodena, Marco Pagliai
Journal of Chemical Theory and Computation|December 2, 2015
Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid MethanolCristian Faralli, Marco Pagliai, Gianni Cardini, et al.
ACS Omega|April 27, 2022
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in SolutionVincenzo Barone, Ivan Carnimeo, Giordano Mancini, et al.
The Journal of Physical Chemistry. A|October 2, 2009
Chemical equilibrium probed by two-dimensional IR spectroscopy: hydrogen bond dynamics of methyl acetate in waterMarco Candelaresi, Marco Pagliai, Manuela Lima, et al.
Pageof 8

Showing results (1-10 of 76) with videos related to

Sort By:
Pageof 8
Journal of Chemical Theory and Computation|January 30, 2019
Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic MoleculesDario Vassetti, Marco Pagliai, Piero Procacci
Chemical Physics Letters|April 22, 2020
Identification of potential binders of the main protease 3CL<sup>pro</sup> of the COVID-19 via structure-based ligand design and molecular modelingMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero Procacci
Journal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero Procacci
The Journal of Physical Chemistry. A|June 18, 2014
Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effectsMarco Pagliai, Gianni Cardini, Roberto Cammi
The Journal of Physical Chemistry. B|July 21, 2006
Solvation dynamics of Li+ and Cl- ions in liquid methanolMarco Pagliai, Gianni Cardini, Vincenzo Schettino
Nanomaterials (Basel, Switzerland)|April 3, 2021
Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic StudyCristina Gellini, Marina Macchiagodena, Marco Pagliai
Journal of Chemical Theory and Computation|December 2, 2015
Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid MethanolCristian Faralli, Marco Pagliai, Gianni Cardini, et al.
ACS Omega|April 27, 2022
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in SolutionVincenzo Barone, Ivan Carnimeo, Giordano Mancini, et al.
The Journal of Physical Chemistry. A|October 2, 2009
Chemical equilibrium probed by two-dimensional IR spectroscopy: hydrogen bond dynamics of methyl acetate in waterMarco Candelaresi, Marco Pagliai, Manuela Lima, et al.
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