Explores the EXSCALATE4COV project, focusing on computational drug discovery for COVID-19 treatments and the collaboration between academia and industry.
Discusses molecular structure and intramolecular electron delocalization, focusing on quantum mechanics and the transition from atomic to molecular orbitals.
Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.