Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM)

• Main Authors: Gautam, Vertika, Chong, Wei Lim, Chin, Sek Peng, Zain, Sharifuddin Md, Abd Rahman, Noorsaadah, Vao-soongnern, Visit, Lee, Vannajan Sanghiran
• Format: Article
• Published: Elsevier 2019
• Subjects: Q Science (General); QD Chemistry
• Online Access: http://eprints.um.edu.my/20084/; https://doi.org/10.1016/j.molliq.2018.10.157

The binding affinity and dynamics profiles of non-phosphorylated extracellular regulated kinase 2 (ERK2), in complex with DARPins (designed ankyrin repeat proteins) as a phosphorylation inhibitor, has been investigated using molecular dynamics simulations (MDs) and elastic network model (ENM). The s...