Structural Basis for the Function of the C-Terminal Proton Release Pathway in the Calcium Pump

The calcium pump (sarco/endoplasmic reticulum Ca²⁺-ATPase, SERCA) plays a major role in calcium homeostasis in muscle cells by clearing cytosolic Ca²⁺ during muscle relaxation. Active Ca²⁺ transport by SERCA involves the structural transition from a low-Ca²⁺ affinity E2 state toward a high-Ca²⁺ affinity E1 state of the pump. This structural transition is accompanied by the countertransport of protons to stabilize the negative charge and maintain the structural integrity of the transport sites and partially compensate for the positive charges of the two Ca²⁺ ions passing through the membrane. X-ray crystallography studies have suggested that a hydrated pore located at the C-terminal domain of SERCA serves as a conduit for proton countertransport, but the existence and function of this pathway have not yet been fully characterized. We used atomistic simulations to demonstrate that in the protonated E2 state and the absence of initially bound water molecules, the C-terminal pore becomes hydrated in the nanosecond timescale. Hydration of the C-terminal pore is accompanied by the formation of water wires that connect the transport sites with the cytosol. Water wires are known as ubiquitous proton-transport devices in biological systems, thus supporting the notion that the C-terminal domain serves as a conduit for proton release. Additional simulations showed that the release of a single proton from the transport sites induces bending of transmembrane helix M5 and the interaction between residues Arg762 and Ser915. These structural changes create a physical barrier against full hydration of the pore and prevent the formation of hydrogen-bonded water wires once proton transport has occurred through this pore. Together, these findings support the notion that the C-terminal proton release pathway is a functional element of SERCA and also provide a mechanistic model for its operation in the catalytic cycle of the pump.     

一种新型地雷战斗部的数值模拟研究

针对地雷的毁伤目标和特性,提出一种新颖的多棱柱状药型罩结构,其可看作由八个楔形罩对称排列相邻连接而成。应用非线性有限元软件完成了爆炸载荷下多棱柱状药型罩形成射流过程的数值模拟,结果表明新型药型罩结构能够实现预期设想,形成一股汇聚射流。研究结果为地雷战斗部研究提供了一种新的选择。     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

水平岩层软弱基座危岩体演化过程研究

以重庆市甄子岩29号危岩体为研究对象，基于现场调查和分析解剖，建立UDEC离散元数值计算模型，对其演化变形过程进行模拟分析。研究表明，在巨大的自重作用下，由于基座岩体岩质软，岩体较破碎，且基座外侧为直立的陡崖，具有完整的临空面，从而使基座岩体易发生压缩流变及剪切流变，进而使危岩体存在滑移垮塌的危险。     

蛋类礼盒包装结构的缓冲性能研究

目的研究蛋类礼盒包装结构的缓冲性能。方法以蛋类尺寸为基础,建立可发性聚乙烯(expandable polyethylene. EPE)缓冲单元结构和组合结构,进行静态仿真分析和实验验证,比较结构在形状、叠合层数、组合形式等参数变化时的载荷与位移。结果结构层数变化相同时,单元结构的极限载荷从143N增加到236 N,组合结构的极限载荷从224 N增加到476 N,均呈近线性增长。结论蛋类礼盒包装中,组合结构的承载能力优于单元结构,通过单元结构的组合,可满足不同蛋类的包装要求。     

平板集热器(倾角)变化工况数值模拟

运用FLUENT数值模拟软件分析了平板集热器(倾角)变化对集热器传热特性的影响,保证其结构参数不变,通过对5组不同倾角(0°、30°、45°、60°、75°)的数值模型进行非稳态模拟,对模拟数据进行分析,得出了平板集热器不同倾角对集热器传热性能变化的影响。     

裸眼井中扩张式封隔器力学行为研究

封隔器在石油天然气开采中起着非常重要的作用,而扩张式封隔器在裸眼井中广泛应用。本文采用有限元软件建立了裸眼封隔器与地层的模型,对胶筒在坐封过程中与井壁接触应力的变化进行了研究,并研究了在不同摩擦系数下接触压力的变化,结果表明,建立粗糙井壁面能够更加符合实际情况,胶筒肩部为应力集中的区域,地层与胶筒的接触应力会随着摩擦系数的增加而减小。研究结果为裸眼扩张式封隔器的设计和改进提供了理论依据。     

Evaluation of hydrodynamic behavior of the perforated gas distributor of industrial gas phase polymerization reactor using CFD-PBM coupled model

A 2D computational fluid dynamics (Eulerian–Eulerian) multiphase flow model coupled with a population balance model (CFD-PBM) was implemented to investigate the fluidization structure in terms of entrance region in an industrial-scale gas phase fluidized bed reactor. The simulation results were compared with the industrial data, and good agreement was observed. Two cases including perforated distributor and complete sparger were applied to examine the flow structure through the bed. The parametric sensitivity analysis of time step, number of node, drag coefficient, and specularity coefficient was carried out. It was found that the results were more sensitive to the drag model. The results showed that the entrance configuration has significant effect on the flow structure. While the dead zones are created in both corners of the distributors, the perforated distributor generates more startup bubbles, heterogeneous flow field, and better gas–solid interaction above the entrance region due to jet formation.     

Blocked crystallization in capped ultrathin polymer films studied by molecular simulations

The crystallization of capped ultrathin polymer films is closely dependent on film thickness and interfacial interaction. Using dynamic Monte Carlo simulations, the crystallization behaviors of polymer films confined between two substrates were investigated. The crystallization rate of confined polymers is reduced with high interfacial interactions. Above a critical strength of interfacial interaction, polymer crystallization in the thin film is inhibited within the simulation time scales. An increase in film thickness leads to a rise in critical interfacial interaction. In thicker films, the chains have more space to change conformation to form crystal stems. In addition, there are fewer absorbed segments in confined chains for the thicker films, and thus the chains have stronger ability to adjust their conformation. Therefore an increase in film thickness can cause a reduction in the entropic barrier required for the formation of crystals and thus an increase in the critical interfacial interaction. © 2018 Society of Chemical Industry