用分子模拟方法研究HIV-1整合酶与咖啡酰基类抑制剂的相互作用

用分子对接和分子动力学(MD)模拟方法研究了一类咖啡酰基和没食子酰基类HIV-1整合酶抑制剂与整合酶之间的相互作用模式, 结果表明该类抑制剂分子上的两个侧链基团(咖啡酰基或没食子酰基)与整合酶的DDE基序之间的相互作用对抑制整合酶活性起到关键作用. 当侧链基团为没食子酰基时, 可以提高该类抑制剂与整合酶的结合能力. 采用线性相互作用能方法(LIE)计算了该类抑制剂与整合酶之间的结合自由能, 预测值与实验值相吻合, 均方根偏差RMSD为1.39 kJ•mol^-1, 以上结果可为基于结构的HIV-1整合酶抑制剂设计提供有用的信息.     

High-performance germanium n~+/p junction by nickel-induced dopant activation of implanted phosphorus at low temperature

High-performance Ge n~+/p junctions were fabricated at a low formation temperature from 325℃ to 400℃ with a metal(nickel)-induced dopant activation technique. The obtained Ni Ge electroded Ge n+/p junction has a rectification ratio of 5.6×10~4 and a forward current of 387 A/cm~2at -1 V bias. The Ni-based metal-induced dopant activation technique is expected to meet the requirement of the shallow junction of Ge MOSFET.