Calculating Binding Free Energies of Variants of hIFN-gamma and their Extracellular Receptor
AbstractCytokines play an important role in cellular communication and in modulation of the cellular immune responses.В A computational protocol is presented that allows the prediction and analysis of the effect of particular mutations in the cytokine molecules on the interactions with their receptors. It is based on the theory developed by B. Jayaram and D. L. Beverige  and relies on collecting statistical data from molecular dynamics simulations.The protocol was first tested on a native cytokine вЂ“ receptor complexes against experimental data such as association/dissociation constants or binding free energies on a particular cytokine вЂ“ receptor system, namely the human interferon gamma (hIFNg) вЂ“ human interferon gamma receptor (hIFNgR) complex.
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