Abus xue

I am a computational biologist with a PhD background in molecular simulation, structural biology, and AI-driven drug discovery. My research and industry experience focus on ligand–protein interactions, molecular dynamics, affinity prediction, and the development of machine learning models for peptide and small-molecule design. I have worked across both academia and industry, with experience in building computational pipelines that integrate molecular modeling, structural prediction, and deep learning to support drug discovery projects. My interests lie at the intersection of computational chemistry, biomolecular modeling, and artificial intelligence, especially in applying advanced models to real-world pharmaceutical challenges. I am particularly interested in AI for drug discovery, structure-based design, and translational research that connects algorithm development with practical therapeutic applications.