Molecular insights into the membrane affinities of model hydrophobes

• Main Authors: Li, Jianguo, Beuerman, Roger W., Verma, Chandra Shekhar
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2019
• Subjects: Membrane Affinities; Hydrophobes; Science::Biological sciences
• Online Access: https://hdl.handle.net/10356/107508; http://hdl.handle.net/10220/49717
• Institution: Nanyang Technological University

Membrane-active antibiotics are of great interest in fighting bacterial resistance. α-Mangostin is a membrane-active molecule, but there are no details of its mechanism of action at the atomistic level. We have employed free-energy simulations and microsecond-long conventional molecular dynamics sim...