This paper considers a model of cell-to-cell spread of HIV-I with CTL immune response. By using a discrete delay to model the intracellular delay, it is shown that the uninfected equilibrium is globally asymptotical s...This paper considers a model of cell-to-cell spread of HIV-I with CTL immune response. By using a discrete delay to model the intracellular delay, it is shown that the uninfected equilibrium is globally asymptotical stable in some conditions and the sufficient condition to ensure the stability of the infected equilibrium does not change would be enlarged by Sturm sequence. Numerical simulations are presented to illustrate the results.展开更多
采用新开发的ff12SB力场在NVIDIA CUDA GPU上对HIV-1蛋白酶的活性位抑制剂体系和异位抑制剂体系分别进行了100 ns的长时间分子动力学模拟,并用MM-PB/GBSA方法计算了活性位点抑制剂TL-3与HIV-1蛋白酶的结合自由能。异位抑制剂体系中分子...采用新开发的ff12SB力场在NVIDIA CUDA GPU上对HIV-1蛋白酶的活性位抑制剂体系和异位抑制剂体系分别进行了100 ns的长时间分子动力学模拟,并用MM-PB/GBSA方法计算了活性位点抑制剂TL-3与HIV-1蛋白酶的结合自由能。异位抑制剂体系中分子片段2-甲基环己醇结合在Exo位,有利于抑制剂被束缚在活性位点附近。异位抑制剂体系中抑制剂TL-3与蛋白酶的结合自由能为-85.78 kcal/mol,活性位抑制剂体系中为-79.45 kcal/mol。这些结果有助于深入了解HIV-1 PR的动力学过程,为设计新型强效抑制剂提供了新见解。展开更多
基金Supposed by the National Science Fund of China(10571143)
文摘This paper considers a model of cell-to-cell spread of HIV-I with CTL immune response. By using a discrete delay to model the intracellular delay, it is shown that the uninfected equilibrium is globally asymptotical stable in some conditions and the sufficient condition to ensure the stability of the infected equilibrium does not change would be enlarged by Sturm sequence. Numerical simulations are presented to illustrate the results.
