系统动力学在累积环境影响评价中的应用研究

文章分析了利用系统动力学 (SD)方法进行累积影响评价的能力 .实例研究表明 ,SD方法能较好地反映环境影响的动态变化过程 ,在空间累积效应的评价方面也有一定作用 ,是进行累积影响评价的有效方法     

Molecular dynamics simulations of the interaction between OH radicals in plasma with poly-β-1–6-N-acetylglucosamine

Cold atmospheric plasma shows a satisfactory ability to inactivate bacterial biofilms that are difficult to remove using conventional methods in some cases. However, the researches on the inactivation mechanism are not quite sufficient. Poly-β-1–6-N-acetylglucosamine (PNAG), which is one of the important components in some biofilms, was used as the research subject, and the related mechanism of action triggered by different concentrations of the OH in plasma was studied using reactive molecular dynamics simulations. The results showed that OH radicals could not only trigger the hydrogen abstraction reaction leading to cleavage of the PNAG molecular structure, but undergo an OH addition reaction with PNAG molecules. New reaction pathways appeared in the simulations as the OH concentration increased, but the reaction efficiency first increased and then decreased. The simulation study in this paper could, to some extent, help elucidate the microscopic mechanism of the interaction between OH radicals in plasma and bacterial biofilms at the atomic level.     

基于多体动力学的汽轮机振动声辐射机理及传递路径

采用多体动力学方法进行汽轮机机械振动激励源精确分析,在激励源分析结果的基础上研究低频激励下的机组振动响应,并采用声传递向量（Acoustic Transfer Vector,ATV）方法研究汽轮机组表面与外场辐射的声压传递贡献量,从多体动力学的角度并结合流固耦合的方法综合分析汽轮机组振动噪声产生机理并研究噪声典型传递路径。研究结果表明,旋转激励源为汽轮机组的主要振动激励源,在低频段汽轮机组辐射模式为单极子,在中高频段汽轮机组辐射模式为偶极子。由噪声辐射的指向性极坐标图可知,在不同高度处噪声指向性相似,并都在长度方向上取得噪声声压级较大值,具有较强的指向性。计算方法对汽轮机组减振降噪研究具有一定的指导意义。     

A computer simulation of LiKSO4

Molecular-dynamics computer-simulation of an ionic molecular solid LiKSO₄ has been carried out at 300 and 1000 K using the atom-atom potentials obtained from lattice dynamical studies. We observe hopping of lithium ions to interstitial positions which is related to reorientations of sulphate tetrahedra.     

助磨剂对粉石英超细磨矿的影响

研究了三乙醇胺对粉石英超细磨矿的影响及助磨作用机理，采用粒度分析、X-射线衍射分析、红外光谱分析等别代手段，定性描述了助磨剂的作用效果。并解释了助磨剂有效控制粉石英粉碎平衡、降低粉碎极限、延缓“团聚”形成的原因。     

Nanobody Paratope Ensembles in Solution Characterized by MD Simulations and NMR

Variable domains of camelid antibodies (so-called nanobodies or V_HH) are the smallest antibody fragments that retain complete functionality and therapeutic potential. Understanding of the nanobody-binding interface has become a pre-requisite for rational antibody design and engineering. The nanobody-binding interface consists of up to three hypervariable loops, known as the CDR loops. Here, we structurally and dynamically characterize the conformational diversity of an anti-GFP-binding nanobody by using molecular dynamics simulations in combination with experimentally derived data from nuclear magnetic resonance (NMR) spectroscopy. The NMR data contain both structural and dynamic information resolved at various timescales, which allows an assessment of the quality of protein MD simulations. Thus, in this study, we compared the ensembles for the anti-GFP-binding nanobody obtained from MD simulations with results from NMR. We find excellent agreement of the NOE-derived distance maps obtained from NMR and MD simulations and observe similar conformational spaces for the simulations with and without NOE time-averaged restraints. We also compare the measured and calculated order parameters and find generally good agreement for the motions observed in the ps–ns timescale, in particular for the CDR3 loop. Understanding of the CDR3 loop dynamics is especially critical for nanobodies, as this loop is typically critical for antigen recognition.     

Dynamic characteristics and stability criterion of rotary galloping gait with an articulated passive spine joint

Based on the simplified planar quadruped model with a passive spine joint, this paper focuses on studying the effect of the spine joint on the dynamic performance and the stability of the rotary galloping gait. The stable, periodic, and symmetric rotary galloping gait is achieved by the particle swarm optimization method without any parameter symmetry for leg motion and without any limitation for spine motion. By analyzing the symmetric pattern of the rotary galloping gait, the stability criterion is derived: the closer to zero is the pitching angle at peak time of the center of mass, the better is the stability of the galloping gait. Then, we study the effect of rear leg touchdown angle and spine stiffness on the stability. Moreover, the unstable rotary galloping gait can be stabilized by adjusting one or more of the touchdown angle, spine stiffness, and leg stiffness. Furthermore, the effect of the spine stiffness on the key kinematic and kinetic properties is also studied for different initial values and mechanical parameters. The presented stability criterion and the achieved dynamic performance analysis results will be instructive for the design and control of the quadruped robot.     

Molecular Dynamics of CYFIP2 Protein and Its R87C Variant Related to Early Infantile Epileptic Encephalopathy

The CYFIP2 protein (cytoplasmic FMR1-interacting protein 2) is part of the WAVE regulatory complex (WRC). CYFIP2 was recently correlated to neurological disorders by the association of the R87C variant with early infantile epileptic encephalopathy (EIEE) patients. In this set of syndromes, the epileptic spasms and seizures since early childhood lead to impaired neurological development in children. Inside the WRC, the variant residue is at the CYFIP2 and WAVE1 protein interface. Thus, the hypothesis is that the R87C modification weakens this interaction, allowing the WRC complex’s constant activation. This work aimed to investigate the impacts of the mutation on the structure of the WRC complex through molecular dynamics simulation. For that, we constructed WRC models containing WAVE1-NCKAP1 proteins complexed with WT or R87C CYFIP2. Our simulations showed a flexibilization of the loop comprising residues 80–110 due to the loss of contacts between internal residues in the R87C CYFIP2 as well as the key role of residues R/C87, E624, and E689 in structural modification. These data could explain the mechanism by which the mutation impairs the stability and proper regulation of the WRC.     

大型电机滑动轴承的刮研

介绍大型电机滑动轴承刮研的技术要求和方法。