现代优化计算方法在蛋白质结构预测中的应用

现代优化计算方法在蛋白质结构预测中占有重要地位.简要地介绍了模拟退火算法,遗传算法,人工神经网络和图论算法在蛋白质结构预测中的应用.对国内外近年来应用这些算法,特别是在蛋白质构象搜索问题中,解决蛋白质结构预测的研究作了回顾,并分析、比较了这几种算法的效果和特点.     

锂离子电池富锂锰基三元材料中氧空位簇的形成:第一原理计算

采用第一原理方法计算了两种不同镍含量的锂离子电池富锂锰基三元正极材料Li_1.2Ni_0.32Co_0.04Mn_0.44O₂(空间群为■)和Li_1.167Ni_0.167Co_0.167Mn_0.5O₂ (空间群为C2/m)中氧空位簇的形成能.结果表明,含镍量较少的Li_1.167Ni_0.167Co_0.167Mn_0.5O₂正极材料中氧空位簇的形成能总是高于含镍量较多的Li_1.2Ni_0.32Co_0.04Mn_0.44O₂材料中的氧空位簇形成能,这说明含镍量较高的正极材料中氧空位簇更容易形成.无论是含镍量较高的富锂锰基材料,还是含镍量较少的同类材料,过渡金属边上的氧空位簇的...     

Characteristics of phase transitions via intervention in random networks

We present a percolation process in which the classical Erdo¨s–Re′nyi(ER) random evolutionary network is intervened by the product rule(PR) from some moment t0. The parameter t0is continuously tunable over the real interval [0, 1].This model becomes the random network under the Achlioptas process at t0= 0 and the ER network at t0= 1. For the percolation process at t0≤ 1, we introduce a relatively slow-growing point, after which the largest cluster begins growing faster than that in the ER model. A weakly discontinuous transition is generated in the percolation process at t0≤ 0.5.We take the relatively slow-growing point as the lower pseudotransition point and the maximum gap point of the order parameter as the upper pseudotransition point. The critical point can be approximately predicted by each fitting function of the two points about t0. This contributes to understanding the rapid mergence of the large clusters at the critical point.The numerical simulations indicate that the lower pseudotransition point and the upper pseudotransition point are equal in the thermodynamic limit. When t0> 0.5, the percolation processes generate a continuous transition. The scaling analyses of several quantities are presented, including the relatively slow-growing point, the duration of the relatively slow-growing process, as well as the relatively maximum strength between the percolation percolation at t0< 1 and the ER network about different t0. The presented mechanism can be viewed as a two-stage percolation process that has many potential applications in the growth processes of real networks.