| 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 M Macchiagodena, M Pagliai, M Karrenbrock, G Guarnieri, F Iannone, ... Journal of Chemical Theory and Computation 16 (11), 7160-7172, 2020 | 32 | 2020 |
| Virtual double-system single-box for absolute dissociation free energy calculations in GROMACS M Macchiagodena, M Karrenbrock, M Pagliai, P Procacci Journal of Chemical Information and Modeling 61 (11), 5320-5326, 2021 | 18 | 2021 |
| Nonequilibrium Alchemical Simulations for the Development of Drugs Against Covid-19 M Macchiagodena, M Karrenbrock, M Pagliai, G Guarnieri, F Iannone, ... In Silico Modeling of Drugs Against Coronaviruses: Computational Tools and …, 2021 | 3 | 2021 |
| Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations M Karrenbrock, V Rizzi, P Procacci, FL Gervasio The Journal of Physical Chemistry B, 2024 | | 2024 |
| A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints M Karrenbrock, P Procacci, FL Gervasio | | 2023 |
| HPC-DRIVEN HIT-TO-LEAD PROCESS FOR SARS-COV-2 MAIN PROTEASE INHIBITION P Procacci, M Macchiagodena, M Pagliai ENEA CRESCO in the fight against COVID-19, 32-43, 2021 | | 2021 |
| Regioselective Deuteration of a 3,4‐Dialkoxypyrroline N‐Oxide and Synthesis of 8a‐d‐Indolizidines A Ranzenigo, C Mercurio, M Karrenbrock, FM Cordero, G Cardini, ... European Journal of Organic Chemistry 2020 (23), 3423-3429, 2020 | | 2020 |
