Binding modes of teixobactin to lipid ii : molecular dynamics study

• Main Authors: Liu, Yang, Liu, Yaxin, Chan-Park, Mary Bee Eng, Mu, Yuguang
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2018
• Subjects: Protein Function Predictions; Computational Models
• Online Access: https://hdl.handle.net/10356/89633; http://hdl.handle.net/10220/44991
• Institution: Nanyang Technological University

Teixobactin (TXB) is a newly discovered antibiotic targeting the bacterial cell wall precursor Lipid II (LII). In the present work, four binding modes of TXB on LII were identified by a contact-map based clustering method. The highly flexible binary complex ensemble was generated by parallel temperi...