Topic: free-energy calculations

A five-day research workshop combines molecular simulations and AI-assisted drug discovery with practical hacking sessions and direct mentoring. Training covers enhanced sampling, QM/MM simulation and free-energy calculations, with discussion of current computational research workflows. The meeting brings together forty participants spanning master’s students, doctoral researchers, postdoctoral researchers and faculty, alongside invited experts from Europe, the United States and South America. Activities take place at Universidad de los Andes and Universidad Nacional de Colombia in Bogotá. Pre

A symposium on conformational design in small-molecule drug discovery, connecting computational prediction with NMR solution conformations and protein–ligand structures from crystallography and cryo-electron microscopy. Topics include generative models, free-energy calculations, ligand rigidification and physicochemical optimisation for protein-interaction inhibitors, PROTACs, molecular glues and antibody–drug-conjugate payloads. Intended for medicinal and computational chemists, structural biologists, biophysicists and NMR specialists; prior conformational-design experience is unnecessary. Or