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Integrating Water Exclusion Theory Into Β Contacts To Predict Binding Free Energy Changes And Binding Hot Spots, Qian Liu, Steven C. H. Hoi, Chee Keong Kwoh, Limsoon Wong, Jinyan Li
Integrating Water Exclusion Theory Into Β Contacts To Predict Binding Free Energy Changes And Binding Hot Spots, Qian Liu, Steven C. H. Hoi, Chee Keong Kwoh, Limsoon Wong, Jinyan Li
Research Collection School Of Computing and Information Systems
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, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results: This work proposes a new method, β ACV ASA , to predict the change of binding free energy after alanine mutations. β ACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector …
Integrating Water Exclusion Theory Into Β Contacts To Predict Binding Free Energy Changes And Binding Hot Spots, Qian Liu, Steven C. H. Hoi, Chee Keong Kwoh, Limsoon Wong, Jinyan Li
Integrating Water Exclusion Theory Into Β Contacts To Predict Binding Free Energy Changes And Binding Hot Spots, Qian Liu, Steven C. H. Hoi, Chee Keong Kwoh, Limsoon Wong, Jinyan Li
Research Collection School Of Computing and Information Systems
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, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results: This work proposes a new method, β ACV ASA , to predict the change of binding free energy after alanine mutations. β ACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector …