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中文摘要：
应用原子-键电负性均衡方法的浮动电荷分子力场（ABEEMσπ/MM）,对重组人纤溶酶原Kringle1结构域（K1Pg）与配体ε-Aminocaproic acid（EACA）,trans-4-（Aminomethyl）cyclohexane-1-carboxylic acid（AMCHA）,L-Lysine（Lys）,7-Aminoheptanoic acid（7-AHA）和Benzylamine进行了半柔性对接计算.用ABEEMσπ/MM模型优化得到的复合物K1Pg/EACA和K1Pg/AMCHA的结构很接近实验晶体结构.此外通过对5种配体与K1Pg结合能的计算,得出5种配体与K1Pg结合能的大小顺序为AMCHA〉EACA〉7-AHA〉Lys〉Benzy-lamine,与实验中测得5种配体与K1pg的平衡结合常数K值大小顺序相一致.
英文摘要：
The semi-flexible docking studies were performed in order to understand the interaction between the recombinant Kringle 1 domain of human plasminogen and five ligands[ε-aminocaproic acid（EACA）,trans-4-（aminomethyl） cyclohexane-1-carboxylic acid（AMCHA）,L-lysine（Lys）,7-aminoheptanoic acid（7-AHA） and benzylamine] by means of ABEEMσπ/MM.The results show that the simulated structure is very close to the crystal structure.The calculated binding energies of the five complexes are in the order of AMCHA〉EACA〉7-AHA〉Lys〉Benzylamine,which is in agreement with the value of the equilibrium association constant（Ka） from experiment.
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