G. Grasso

Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of Aminosterols

This paper uses machine learning and simulations to study how aminosterols bind to neuron-like membranes, showing accurate predictions matching experimental data.

VirtuousPocketome: A Computational Tool for Screening Protein-ligand Complexes to Identify Similar Binding Sites

VirtuousPocketome screens protein-ligand complexes to identify similar binding pockets, identifying 145 proteins with similar sites to a bitter taste receptor complexed with strychnine.

In silico investigation of cytochrome bc1 molecular inhibition mechanism against Trypanosoma cruzi.

This study investigates the molecular mechanism of inhibitors at the Qi site of T. cruzi cytochrome bc1 using computational methods to guide drug discovery.

Genetic, cellular and structural characterization of the membrane potential-dependent cell-penetrating peptide translocation pore

This study identifies potassium channels that modulate CPP translocation by lowering transmembrane potential, revealing a mechanism involving megapolarization and water pore formation.