Unveiling local and global conformational changes and allosteric communications in SOD1 systems using molecular dynamics simulation and network analyses

Open Webpage

Shaherin Basith, Balachandran Manavalan, Gwang Lee

Published: 01 Jan 2024, Last Modified: 15 Oct 2024Comput. Biol. Medicine 2024EveryoneRevisionsBibTeXCC BY-SA 4.0
Abstract: Highlights•Elucidation of SOD1 local and global structural changes via μs MD simulations.•Structural disparity in disulfide bond and R143 configuration were unraveled.•Bridge residues were crucial in intercommunity coupling in Holo system.•Dynamic coupling paths of Holo system was distinct compared to other SOD1 systems.•Protein allostery of SOD1 systems were elucidated via path analysis.