most citedComputationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

44 citations

8 papers

physics.app-ph2025★ 39 cited

Coupled CFD-DEM model for dry powder inhalers simulation: validation and sensitivity analysis for the main model parameters

Raffaele Ponzini, Roberto Da Vià, Simone Bnà +2

The use of computational techniques in the design of dry powder inhalers (DPI), as well as in unravelling the complex mechanisms of drug aerosolization, has increased significantly…

physics.comp-ph2025★ 42 cited

Investigation of particle dynamics and classification mechanism in a spiral jet mill through computational fluid dynamics and discrete element methods

Simone Bnà, Raffaele Ponzini, Mirko Cestari +3

Predicting the outcome of jet-milling based on the knowledge of process parameters and starting material properties is a task still far from being accomplished. Given the technical…

cond-mat.soft2025★ 3 cited

A shear cell study on oral and inhalation grade lactose powders

Giulio Cavalli, Roberto Bosi, Alessandro Ghiretti +3

Shear cell tests have been conducted on twenty different lactose powders, most of which commercially available for oral or inhalation purposes, spanning a wide range of particle si…

physics.app-ph2025★ 19 cited

Quantifying the loading capacity of a carrier-based DPI formulation and its dependence on the blending process

Andrea Benassi, Ilaria Perazzi, Roberto Bosi +2

Non-segregating ordered powder mixtures constituted by a coarse carrier fraction and finer components are at the basis of dry powders for inhalation pharmaceuticas. The estimation…

physics.flu-dyn2025★ 11 cited

CFD simulation of a Rushton turbine stirred-tank using open-source software with critical evaluation of MRF-based rotation modeling

Alfred Reid, Riccardo Rossi, Ciro Cottini +1

A critical evaluation of the impact of the Multiple Reference Frame (MRF) technique on steady RANS simulations of a Rushton turbine stirred-tanks is presented. The analysis, based…

physics.med-ph2025★ 11 cited

Mechanical characterization of pharmaceutical powders and correlation with their behavior during grinding

Laura Baraldi, Davide De Angelis, Roberto Bosi +4

Controlling the size of powder particles is pivotal in the design of many pharmaceutical forms and the related manufacturing processes and plants. One of the most common techniques…

physics.flu-dyn2025★ 2 cited

A computational fluid dynamics model for the simulation of flashboiling flow inside pressurized metered dose inhalers

Riccardo Rossi, Ciro Cottini, Andrea Benassi

In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based…

physics.chem-ph2021★ 44 cited

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

L. El Khoury, Z. Jing, A. Cuzzolin +32

We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (M) inhibitors whose potency range from mM for initial non-covalent ligands to sub-$μ…