Marina Macchiagodena

According to our database, Marina Macchiagodena authored at least 4 papers between 2019 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2023

NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.

Marina Macchiagodena, Marco Pagliai, Piero Procacci

J. Comput. Chem., 2023

2021

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

Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Piero Procacci

J. Chem. Inf. Model., 2021

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

Piero Procacci, Marina Macchiagodena

J. Comput. Aided Mol. Des., 2021

2019

Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands.

Marina Macchiagodena, Marco Pagliai, Claudia Andreini, Antonio Rosato, Piero Procacci

J. Chem. Inf. Model., 2019