Computational Protein Design: Principles and Challenges

This lecture introduces the field of computational protein design, emphasizing its significance in bioengineering and synthetic biology. The instructor outlines the challenges associated with protein structure prediction and design, focusing on the fundamental elements of protein structure and interactions. Key topics include scoring functions for selecting protein structures and sampling techniques for finding optimal configurations. The lecture discusses the importance of proteins as essential macromolecules in living cells, highlighting their roles in catalyzing reactions and regulating cellular functions. The instructor explains various strategies for protein design, including reengineering natural proteins and de novo design of novel proteins. The complexities of protein design are addressed, particularly the vast conformational space and the computational challenges involved in predicting protein structures. The lecture concludes with an overview of the energy functions and search techniques necessary for effective protein design, setting the stage for practical applications in subsequent sessions.