Integrating water exclusion theory into β contacts to predict binding free energy changes and binding hot spots

• Main Authors: LIU, Qian, HOI, Steven C. H., KWOH, Chee Keong, WONG, Limsoon, LI, Jinyan
• Format: text
• Language: English
• Published: Institutional Knowledge at Singapore Management University 2014
• Subjects: Free Energy Change; Voronoi Diagram; Atomic Type; Accessible Surface Area; Interfacial Residue; Bioinformatics; Databases and Information Systems
• Online Access: https://ink.library.smu.edu.sg/sis_research/3992; https://ink.library.smu.edu.sg/context/sis_research/article/4994/viewcontent/IntegratingWaterExclusionTheory_2014_pvoa.pdf
• Institution: Singapore Management University

Binding free energy and binding hot spots at protein-protein interfaces are two important research areas for understanding protein interactions. Computational methods have been developed previously for accurate prediction of binding free energy change upon mutation for interfacial residues. However,...