Research Focus

Advancing structural biology through computational innovation.

PhD Project: AI-Driven Exploration of Protein Dynamics using HDX-MS Data

Institution: University of Bologna, Italy

My doctoral research centers on developing and applying innovative computational strategies to interpret Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) data. The primary goals are:

  • To enhance the structural and dynamic insights obtainable from HDX-MS experiments, particularly for challenging systems like intrinsically disordered proteins (IDPs) and large protein complexes.
  • To integrate machine learning algorithms with molecular dynamics (MD) simulations to create predictive models that can refine experimental observations and guide new experimental designs.
  • To contribute to the understanding of protein conformational landscapes, allostery, and protein-ligand interactions, ultimately aiding in the rational design of novel therapeutics.

This work is supported by the FutureData4EU Marie Skłodowska-Curie COFUND Action, which emphasizes interdisciplinary training in Big Data science and high-performance computing.

Key Research Interests:

Computational Chemistry Machine Learning for Drug Design Molecular Simulations Protein Dynamics Structural Biology Chemoinformatics HPC HDX-MS Data Analysis AI in Science