XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Structure and dynamics of glutathione and glutathione-transferaseT2-2: a molecular dynamics study
Yuriko Omae, Hiroaki Saito, Kazutomo Kawaguchi and Hidemi Nagao
Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University
Glutathione is an antioxidant concerned with the detoxification metabolism in vivo and has a function to defecate toxic compounds from cells. Glutathione transferase has been known to reduce the reactivity of toxic compounds by catalyzing their conjugation with glutathione. The function of glutathione and glutathione transferase has been through to implicate in detoxification. Thus, the understanding of the binding character between the glutathione and glutathione transferase should be important in the realization of catalytic reaction mechanism and contribute the development of antibiotic drug. In this study, we carry out the molecular dynamics simulation of glutathione transferase T2-2 in the presence and absence of glutathione in water solvent to analyze the dynamical structure of binding site of the ligand-protein complexes. We calculate the binding energy of the glutathione by these simulations. The specific interactions, which contribute to the binding stability of the ligand molecule, between the glutathione and glutathione transferase T2-2 are shown in detail by these analyses.


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