F. Marchetti

Decrypting the languages of allostery in membrane-bound K-Ras4B using four complementary in silico approaches

The paper uses four in silico methods to analyze allostery in K-Ras4B, showing how different 'languages' of allostery change with GTP perturbation.

SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: a Computational Model of Epitope Loss in Variants of Concern

This study uses computational models to predict how SARS-CoV-2 spike protein mutations affect antibody binding, showing epitope loss in variants of concern.

Asciminib mitigates DNA damage stress signalling induced by cyclophosphamide in the ovary

This study shows that Asciminib reduces cyclophosphamide-induced ovarian damage in mice without affecting its cancer-killing effect in breast cancer cells.

The answer lies in the energy: how simple atomistic molecular dynamics simulations may hold the key to epitope prediction on the fully glycosylated SARS-CoV-2 spike protein

This paper uses energy-decomposition from molecular dynamics simulations to predict epitopes on the fully glycosylated SARS-CoV-2 spike protein, identifying immunoreactive regions validated by experimental structures.

Differential Antibody Recognition by Novel SARS-CoV-2 and SARS-CoV Spike Protein Receptor Binding Domains: Mechanistic Insights and Implications for the Design of Diagnostics and Therapeutics

The paper uses energy-based methods to predict antibody-binding epitopes and protein-protein interaction regions in SARS-CoV-2 and SARS-CoV RBDs, revealing structural and sequence differences that explain antibody recognition differences and ACE2 binding sites.