DOI: 10.1039/d6sc04176k ISSN: 2041-6520
Computational alanine scanning with GBSA and interaction entropy: a review of methodologies and applications in protein–protein and protein–ligand binding
Xiao Liu, Xiaole Xu, Li li Duan, John Z. H. ZhangComputational alanine scanning (CAS) has emerged as a powerful in silico strategy for identifying binding hot spots in protein–protein and protein–ligand complexes, addressing the limitations of experimental alanine scanning mutagenesis.