Adelie Auriane Berenice Louet

The paper evaluates how specific PTMs affect tau protein aggregation using HCG and atomistic MD simulations, showing their impact on structural properties and aggregation behavior.

This study shows that disordered protein sequences encode characteristic small molecule binding pathways, identified through molecular dynamics simulations and machine learning.

OmniBind predicts small-molecule promiscuity across the human proteome using a neural network, enabling faster early-stage drug screening with improved specificity over affinity alone.

This paper introduces a Markov State Model to describe small molecule interactions with disordered proteins, identifying dynamic binding paths and druggable regions.