Antonio Laus is a researcher in the Visual and Data-Intensive Computing (VIDIC) program at CRS4. After earning a Master’s degree in Pharmacy from the University “G. d’Annunzio” of Chieti-Pescara and obtaining professional licensure, he began his research at the University of Cagliari, holding a fellowship focused on LC-QTOF-MS, metabolomics, and analytical method development for the characterization of biological samples. Since 2020, he has contributed as a Computer-Aided Drug Design (CADD) specialist to the EU project JUSTSO and to initiatives on New Psychoactive Substances (NPS), collaborating with international institutions including Ghent University and the NIDA (NIH). In 2023, he served as a research fellow in CADD at the Department of Life Sciences, University of Modena and Reggio Emilia, integrating molecular modeling and molecular dynamics with enhanced-sampling methods to study the thermodynamics and kinetics of biological systems and to design multitarget inhibitors (HDAC6 and Hsp90). In 2024, he became Principal Investigator of a project on the LEONARDO supercomputer (CINECA), in which he leads the development of AI-guided enhanced-sampling strategies to explore the conformational space of Hsp90 and optimize inhibitors for prostate cancer. His expertise includes docking, molecular modeling, molecular dynamics, alchemical methods, and enhanced sampling methods, as well as AI techniques for defining and optimizing collective variables. He has published as an author and co-author in peer-reviewed international journals and conference proceedings.
