On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge

por Procacci, Piero, Macchiagodena, Marina
Publicado 2021

Identification of potential binders of the main protease 3CL(pro) of the COVID-19 via structure-based ligand design and molecular modeling

por Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Publicado 2020

Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study

por Gellini, Cristina, Macchiagodena, Marina, Pagliai, Marco
Publicado 2021

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease

por Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Publicado 2022

Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS

por Macchiagodena, Marina, Karrenbrock, Maurice, Pagliai, Marco, Procacci, Piero
Publicado 2021

Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

por Macchiagodena, Marina, Pagliai, Marco, Andreini, Claudia, Rosato, Antonio, Procacci, Piero
Publicado 2020

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

por Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero
Publicado 2020

2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study

por Macchiagodena, Marina, Bassu, Gavino, Vettori, Irene, Fratini, Emiliano, Procacci, Piero, Pagliai, Marco
Publicado 2022

Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures

por Hollóczki, Oldamur, Macchiagodena, Marina, Weber, Henry, Thomas, Martin, Brehm, Martin, Stark, Annegret, Russina, Olga, Triolo, Alessandro, Kirchner, Barbara
Publicado 2015

Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor

por Del Frate, Gianluca, Macchiagodena, Marina, Akhunzada, Muhammad Jan, D’Autilia, Francesca, Catte, Andrea, Bhattacharjee, Nicholus, Barone, Vincenzo, Cardarelli, Francesco, Brancato, Giuseppe
Publicado 2022