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Activation of β_2-Adrenergic Receptor Induced by Three Catecholamine Agonists:a Docking and Molecular Dynamics Study
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作者 ZHANG Rui DONG Li-hua +2 位作者 ling bao-ping WANG Zhi-guo LIU Yong-jun 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2012年第3期493-499,共7页
We studied the activation of β2-adrenergic receptor(β2AR) by norepinephrine, epinephrine and isoprote- renol using docking and molecular dynamics(MD) simulation. The simulation was done on the assumption that β... We studied the activation of β2-adrenergic receptor(β2AR) by norepinephrine, epinephrine and isoprote- renol using docking and molecular dynamics(MD) simulation. The simulation was done on the assumption that β2AR was surrounded with explicit water and infinite lipid bilayer membrane at body temperature. So the result should be close to that under the physiological conditions. We calculated the structure of binding sites in β2AR for the three ac- tivators. We also simulated the change of the conformation ofβ2AR in the transmembrane regions(TMs), in the mo- lecular switches, and in the conserved DRY(Aspartic acid, Arginine and Tyrosine) motif. This study provides detailed information concerning the structure ofβ2AR during activation process. 展开更多
关键词 β2-Adrenergic receptor(β2AR) G Protein coupled receptor(GPCR) Molecular dynamics AGONIST Activa-tion
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