MACCHIAGODENA, MARINA
MACCHIAGODENA, MARINA
Chimica 'Ugo Schiff' - DICUS
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study
2022 Macchiagodena, Marina; Bassu, Gavino; Vettori, Irene; Fratini, Emiliano; Procacci, Piero; Pagliai, Marco
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies
2016 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Barone, Vincenzo
Adsorption geometry of alizarin on silver nanoparticles: A computational and spectroscopic study
2021 Gellini C.; Macchiagodena M.; Pagliai M.
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.
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease
2022 Macchiagodena, Marina; Pagliai, Marco; Procacci, Piero
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
Conformational and solvent effects in structural and spectroscopic properties of 2-hydroxyethyl methacrylate and acrylic acid
2022 Vettori Irene, Macchiagodena Marina, Bassu Gavino, Pagliai Marco, Fratini Emiliano, Baglioni Piero
Effect of alkyl chain length in protic ionic liquids: an AIMD perspective
2017 Campetella M.; Macchiagodena M.; Gontrani L.; Kirchner B.
Electronegativity and resonance parameters from the geometry of monosubstituted benzene rings
2011 Campanelli, A.R.; Domenicano, A.; MacChiagodena, M.; Ramondo, F.
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.
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
From a bioinformatic approach to synthetic conformational peptide epitopes to disclose molecular mechanism of aberrant glucosylation in Multiple Sclerosis
2022 Michele Casoria, Paolo Rovero, Cardini Gianni, Marina Macchiagodena, Anna Maria Papini, Claudia Andreini, Marco Pagliai.
From a bioinformatic approach to synthetic conformational peptide epitopes to disclose molecular mechanism of aberrant glucosylation in Multiple Sclerosis
2022 Casoria Michele, Rovero Paolo, Cardini Gianni, Macchiagodena Marina, Papini Anna Maria, Andreini Claudia, Pagliai Marco.
From HEMA monomers to poly-HEMA systems simulations
2022 Vettori Irene, Macchiagodena Marina, Bassu Gavino, Fratini Emiliano, Pagliai Marco, Baglioni Piero
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.
HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION
2021 Piero Procacci, Marina Macchiagodena, Marco Pagliai
Hydrogels improvements through freeze-casting and anti-freezing additives
2021 Vettori Irene, Bassu Gavino, Macchiagodena Marina, Pagliai Marco, Fratini Emiliano
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.
Identification of Potential inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations
2024 Di Paco, Giorgio; Macchiagodena, Marina; Procacci, Piero
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.