The Team

I am a theoretical physicist by training, with a research focus on the computational study of soft matter, liquids, and interfacial systems. My work involves developing and applying molecular simulation methods, including advanced sampling, free-energy calculations, and coarse-graining strategies for organic compounds and biomolecules. Through molecular dynamics (MD) simulations, I explore phenomena such as phase transitions, permeation, and self-assembly in supramolecular materials, bio-polymers, electrolytes, and crystals.

ORCID

Google Scholar 

I am a computational chemist working on molecular simulations of responsive soft-matter systems. My research focuses on the physico-chemical processes that control self-assembly, ion partitioning, conformational response, interfacial organization, and non-equilibrium behaviour. I use molecular dynamics, Langevin dynamics, Monte Carlo methods, enhanced sampling, and coarse-grained models to connect molecular interactions with structure, thermodynamics, and dynamics. In SYSMAGRAD, I contribute to the computational study of supramolecular materials under chemical gradients. 

ORCID

Google Scholar 

I am a postdoctoral researcher at the Department of Applied Science and Technology (DISAT) of Politecnico di Torino. My expertise includes molecular dynamics simulations, free-energy calculations, force-field development, and constant-pH MD simulations. I hold a PhD in Computational Chemistry from the University of Upper Alsace, where I developed models of protein–silver(I) interactions, and a joint double MSc in Bioinformatics and Chemistry from the University of Paris Cité and the University of Milan. 

Google Scholar 

I am a computational structural biologist specialising in multiscale molecular dynamics to understand the mechanisms of protein misfolding and aggregation. During my PhD, I studied how post-translational modifications destabilise type I collagen during ageing, a process accelerated by chronic kidney disease (CKD). I co-developed force field parameters for homocitrulline, revealing altered side-chain dynamics and disrupted electrostatic networks through all-atom MD simulations. 

ORCID

I am a postdoctoral researcher with over ten years of expertise in computational physics. Alongside my research, I specialise in academic writing, editing, and knowledge translation, helping complex ideas reach wider audiences. With five years of teaching and mentoring experience at university level, I am passionate about making learning engaging and accessible. 

ORCID

Researcher in computational materials science and molecular modelling, with experience spanning molecular dynamics simulations, nanomaterials, and bioactive molecular systems. My work connects chemistry, materials science, simulation-driven design. My research interests focus on understanding molecular-scale interactions, self-assembly, and structure-property relationships in advanced functional materials, with a growing emphasis on supramolecular and biomolecular systems.

Google Scholar 

Trained in chemistry, my research focuses on multiscale computational approaches for drug delivery systems. My work combines atomistic molecular simulations and data-driven methods to investigate host-guest interactions. 

ORCID

Google Scholar