【摘 要】
：
Combined docking and molecular dynamics (MD) simulations are carried out for the rational design of affinity peptide ligand of tissue-type plasminogen activator (t-PA).Ten amino acids which have high
【机 构】
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School of Chemical Engineering and Technology Tianjin University China
【出 处】
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2008中国深圳蛋白质和多肽科学大会
论文部分内容阅读
Combined docking and molecular dynamics (MD) simulations are carried out for the rational design of affinity peptide ligand of tissue-type plasminogen activator (t-PA).Ten amino acids which have high affinity to three different regions of t-PA are identified by the amino acids location method on the basis of candidate pocket structure of t-PA.Then,14 tetrapeptides are built and docked into the candidate pocket oft-PA.The absolute value of the Dscore calculated from the docking simulation is used to assess the affinity of a peptide for t-PA.Consequently,six tetrapeptides that have high Dscore values are selected and linked to a spacer arm of [-NH(CH2)6NH2] that is present on EAH Sepharose gel.
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