Unraveling the complex mechanisms governing the relationship between protein structure and function requires a multifaceted approach. In particular, the integration of experimental and computational approaches is exceptionally powerful in this context. However, while experimental techniques, such as X-ray crystallography and nuclear magnetic resonance (NMR), have been used for protein structure determination for over half a century, only in the last decade have computational tools gained sufficient power to assume a prominent role in the study of protein structure and function alongside experimental techniques. This volume offers a comprehensive overview of contemporary computational and experimental methods employed in protein structure-function studies, organized into two sections. The computational methods section delves into protein structure prediction, advanced simulation techniques, artificial intelligence and machine learning, ligand binding site identification, and protein-protein interaction prediction. The experimental methods section focuses on state-of-the-art structural methods, fluorescence microscopy, imaging techniques, and model membrane systems. This book is an invaluable resource for a wide audience of research scientists with an interest in the molecular and cellular facets of biological processes, especially those who seek to investigate the intricate world of proteins and their functions through cutting-edge methodologies.