Sfoglia per Autore  MACCHIAGODENA, MARINA

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Mostrati risultati da 1 a 20 di 39
Titolo Data di pubblicazione Autore(i) File
Electronegativity and resonance parameters from the geometry of monosubstituted benzene rings 2011 Campanelli, A.R.; Domenicano, A.; MacChiagodena, M.; Ramondo, F.
Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics 2011 Macchiagodena, Marina; Gontrani, Lorenzo; Ramondo, Fabio; Triolo, Alessandro; Caminiti, Ruggero
Glycine in 1-butyl-3-methylimidazolium acetate and trifluoroacetate ionic liquids: Effect of fluorination and hydrogen bonding 2012 Podgorsek A.; MacChiagodena M.; Ramondo F.; Costa Gomes M.F.; Padua A.A.H.
Liquid structure of 1-ethyl-3-methylimidazolium alkyl sulfates by x-ray scattering and molecular dynamics 2012 Macchiagodena M.; Ramondo F.; Triolo A.; Gontrani L.; Caminiti R.
Association in ethylammonium nitrate-dimethyl sulfoxide mixtures: First structural and dynamical evidences 2015 Russina O.; Macchiagodena M.; Kirchner B.; Mariani A.; Aoun B.; Russina M.; Caminiti R.; Triolo A.
Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures 2015 Holloczki O.; Macchiagodena M.; Weber H.; Thomas M.; Brehm M.; Stark A.; Russina O.; Triolo A.; Kirchner B.
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies 2016 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Barone, Vincenzo
Effect of alkyl chain length in protic ionic liquids: an AIMD perspective 2017 Campetella M.; Macchiagodena M.; Gontrani L.; Kirchner B.
Fine-tuning of atomic point charges: Classical simulations of pyridine in different environments 2017 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Del Frate, Gianluca; Barone, Vincenzo
Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations 2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 2018 Egidi F.; Lo Gerfo G.; Macchiagodena M.; Cappelli C.
New atomistic model of pyrrole with improved liquid state properties and structure 2018 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Cardini, Gianni; Barone, Vincenzo
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 2019 Giovannini T.; Macchiagodena M.; Ambrosetti M.; Puglisi A.; Lafiosca P.; Lo Gerfo G.; Egidi F.; Cappelli C.
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study 2019 Pagliai M.; Macchiagodena M.; Procacci P.; Cardini G.
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands 2019 MacChiagodena M.; Pagliai M.; Andreini C.; Rosato A.; Procacci P.
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease 2020 Macchiagodena, Marina; Pagliai, Marco; Karrenbrock, Maurice; Guarnieri, Guido; Iannone, Francesco; Procacci, Piero
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling 2020 Macchiagodena M.; Pagliai M.; Procacci P.
Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins 2020 Macchiagodena M.; Pagliai M.; Andreini C.; Rosato A.; Procacci P.
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations 2020 Procacci P.; Macchiagodena M.; Pagliai M.; Guarnieri G.; Iannone F.
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION 2021 Piero Procacci, Marina Macchiagodena, Marco Pagliai
Mostrati risultati da 1 a 20 di 39
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