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891.
892.
配体的结合与解离过程在蛋白质实现其生物学功能方面非常关键,因此对这些高度动态过程的研究变得非常重要. 尽管已有实验方法可以确定蛋白质-配体复合物的三维结构,但一般仅可获得静态图片. 随着计算机算力的快速提高以及算法的优化,分子动力学模拟在探索配体的结合与解离过程方面具有诸多优势. 然而,当系统变得足够大时,分子动力学模拟的时间和空间尺度成为了巨大的挑战. 本工作提出了一种研究配体-蛋白质结合与解离的增强采样工具,它基于配体和蛋白质之间形成的接触数来引导迭代多组独立分子动力学模拟. 在腺苷酸激酶的模拟结果中,观测到配体的结合和解离过程,而使用传统分子动力学模拟在同一时间尺度下则无法实现这一过程. 相似文献
893.
894.
Caiyun Xiong Xiaolin Nie Yixue Peng Xun Zhou Yangtao Fan Hu Chen Yanhui Liu 《理论物理通讯》2021,73(7):75602
Knots are discovered in biophysical systems, such as DNA and proteins. Knotted portions in knotted DNA are significantly bent and their corresponding bending angles are comparable with or larger than the sharp bending angle resulting in flexible defects. The role of flexible defects in the interplay of supercoiling and knotting of circular DNA were predicted by a Monte Carlo simulation. In knotted DNA with a particular knot type, a flexible defect noticeably enhances the supercoiling of the knotted DNA and the decreasing excitation energy makes the knotted portion more compact. A reduction in twist rigidity and unwinding of flexible defects are incorporated into the numerical simulations, so that interplay of supercoiling and knotting of circular DNA is studied under torsional conditions. Increasing unwinding not only results in a wider linking number distribution, but also leads to a drift of the distribution to lower values. A flexible defect has obvious effects on knotting probability. The summation of equilibrium distribution probability for nontrivial knotted DNA with different contour length does not change with excitation energy monotonically and has a maximum at an intermediate value of excitation energy around 5 kBT. In the phase space of knot length and gyration radius of knotted DNA, knot length does not anticorrelate with its gyration radius, which is attributed to the flexible defect in the knotted portion, which leads to the release of bending energy and inhibited the competition between entropy and bending energy. 相似文献
895.
896.
Hu Ke 《数学年刊B辑(英文版)》1983,4(2):187-190
AIn this paper, the author obtains the following results:(1) If Taylor coeffiients of a function satisfy the conditions:(i),(ii),(iii)A_k=O(1/k) the for any h>0 the function φ(z)=exp{w(z)} satisfies the asymptotic equality the case h>1/2 was proved by Milin.(2) If f(z)=z α_2z~2 …∈S~* and,then for λ>1/2 相似文献
897.
基于金属-光敏硅组合圆环提出了一种光可调太赫兹超表面,可用于实现多功能的波前操控。该超表面单元由正反两面的结构层和中间介质层组成,其中结构层是开口方向相反的金属环,开口处由光敏硅进行填充。在光照强度较低时,超表面可以将入射的圆极化波转换为交叉极化的透射波;随着光照强度升高,透射波将逐渐被完全抑制。根据几何相位原理,通过旋转金属-光敏硅组合圆环,透射的交叉极化波会携带额外的相位因子,并可实现完全的2π范围相位覆盖。通过合理排列超表面单元结构,可以对透射波的波前实现任意操控。利用提出的光可调超表面,在较低光照条件下实现了高效的异常折射、透镜以及轨道角动量产生器;在较高光照条件下,抑制了其透射效率,可有条件地选择应用功能,表现出较好的灵活性。提出的光可调超表面在太赫兹成像、通信、雷达等方面具有较大的潜在应用价值。 相似文献
898.
Asymmetric mode transformation in waveguide is of great significance for on-chip integrated devices with one-way effect, while it is challenging to achieve asymmetric nonlinear-mode-conversion (NMC) due to the limitations imposed by phase-matching. In this work, we theoretically proposed a new scheme for realizing asymmetric NMC by combining frequency-doubling process and periodic PT symmetric modulation in an optical waveguide. By engineering the one-way momentum from PT symmetric modulation, we have demonstrated the unidirectional conversion from pump to second harmonic with desired guided modes. Our findings offer new opportunities for manipulating nonlinear optical fields with PT symmetry, which could further boost more exploration on on-chip nonlinear devices assisted by non-Hermitian optics. 相似文献
899.
The collisional dynamics of two symmetric droplets with equal intraspecies scattering lengths and particle number density for each component is studied by solving the corresponding extended Gross−Pitaevskii equation in two dimensions by including a logarithmic correction term in the usual contact interaction. We find the merging droplet after collision experiences a quadrupole oscillation in its shape and the oscillation period is found to be independent of the incidental momentum for small droplets. With increasing collision momentum the colliding droplets may separate into two, or even more, and finally into small pieces of droplets. For these dynamical phases we manage to present boundaries determined by the remnant particle number in the central area and the damped oscillation of the quadrupole mode. A stability peak for the existence of droplets emerges at the critical particle numberNc ≃ 48 for the quasi-Gaussian and flat-top shapes of the droplets. 相似文献
900.
Hu Gang 《Zeitschrift für Physik B Condensed Matter》1986,64(2):247-252
The master equation and the Fokker-Planck equation are compared thoroughly in both of the stationary and the time-dependent cases for a one-dimensional system. The comparison includes the master equation without detailed balance. 相似文献