Characterizing the conformational landscape of MDM2-binding p53 peptides using molecular dynamics simulations

• Main Authors: Yadahalli, Shilpa, Li, Jianguo, Lane, David P., Gosavi, Shachi, Verma, Chandra Shekhar
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2018
• Subjects: Computational Biology and Bioinformatics; Drug Discovery
• Online Access: https://hdl.handle.net/10356/89518; http://hdl.handle.net/10220/44983
• Institution: Nanyang Technological University

The conformational landscapes of p53 peptide variants and phage derived peptide (12/1) variants, all known to bind to MDM2, are studied using hamiltonian replica exchange molecular dynamics simulations. Complementing earlier observations, the current study suggests that the p53 peptides largely foll...