M. Rigoli

In search of a dynamical vocabulary: a pipeline to construct a basis of shared traits in large-scale motions of proteins

The paper introduces a pipeline to quantify large-scale protein dynamics using native structures, showing it can generalize to homologous proteins not in the initial dataset.

Structural Basis of Mutation-Dependent p53 Tetramerization Deficiency

This study investigates how mutations in p53's tetramerization domain affect its structure and function using simulations and yeast assays, showing destabilizing effects and altered transactivation.

How Communication Pathways Bridge Local and Global Conformations in an IgG4 Antibody: a Molecular Dynamics Study

This paper uses molecular dynamics simulations to show that the conformation of pembrolizumab correlates with its CDR, mediated by the hinge region, suggesting a communication network within antibodies.

PHARMACOLOGICAL PROTEIN INACTIVATION BY TARGETING FOLDING INTERMEDIATES

The paper discovers non-native metastable states in protein folding pathways and develops a novel drug discovery approach, PPI-FIT, to target these intermediates to lower protein expression.

Full Atomistic Model Of Prion Structure And Conversion

The paper builds the first atomic-resolution model of mouse PrPSc using experimental data and computational methods, simulating the conversion of PrPC to PrPSc and providing a physically-coherent mechanism for prion propagation.