IKK complex is the critical component for the NF-κB pathway which is responsible for proinflammatory gene expression and cellular response. <u>The IKK complex is an important drug target to develop treatment for chronic inflammatory disorder as well as an array of different cancers.</u> Due to IKK’s large multimeric structure and highly variable dynamics, experimental studies encounter many difficulties; the protein-protein full signalosome complex is still not well understood. Using biochemical visualization and molecular dynamics software, structures of IKKβ, the main subunits of IKK complex, will be processed and prepared for molecular dynamics (MD) simulations. Understanding of the atomic-level dynamic motions in such a large protein-protein complex can only be attained through computational simulation techniques. <i>I aim to perform MD simulations on the IKKβ heterodimer to attain unique insight into the dynamic structures of this important drug target with the final goal of pursuing drug discovery based on pocket openings seen from MD.</i>

IKKβ dynamic structure regulates NF-κB pathway in inflammatory response

253rd National Meeting (2017)

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