Dr. Anand Srivastava, Associate Professor at the Molecular Biophysics Unit (MBU), Indian Institute of Science (IISc), Bengaluru, delivered an expert seminar at SBS on “AI-Driven Protein Design and Molecular Therapeutics.” His engaging presentation highlighted how artificial intelligence (AI), machine learning, and molecular simulations are advancing structural biology and accelerating therapeutic design. He discussed a machine learning-assisted pipeline that combines t-SNE clustering and parallel tempering simulations to map the conformational ensembles of intrinsically disordered proteins (IDPs) and guide rational drug design. He also presented a deep learning framework integrating atomistic, sequence, and three-dimensional structural features to predict and design potent, non-cytotoxic antimicrobial peptides (AMPs). In addition, he highlighted AI-driven approaches to protein thermal stability engineering for viral antigen design.
The seminar provided students and researchers with valuable insights into the integration of computational methods, biomolecular simulations, and AI-driven strategies to address challenging problems in drug discovery and protein engineering. The interactive discussion that followed saw enthusiastic participation from students, who raised thought-provoking questions about the applications and future potential of these approaches. Dr. Srivastava also encouraged students to explore research opportunities at the rapidly evolving interface of computational biology, biophysics, and molecular therapeutics.
