Deciphering the Binding Interactions between Acinetobacter baumannii ACP and β-ketoacyl ACP Synthase III to Improve Antibiotic Targeting Using NMR Spectroscopy

Fatty acid synthesis is essential for bacterial viability. Thus, fatty acid synthases (FASs) represent effective targets for antibiotics. Nevertheless, multidrug-resistant bacteria, including the human opportunistic bacteria, Acinetobacter baumannii, are emerging threats. Meanwhile, the FAS pathway of A. baumannii is relatively unexplored. Considering that acyl carrier protein (ACP) has an important role in the delivery of fatty acyl intermediates to other FAS enzymes, we elucidated the solution structure of A. baumannii ACP (AbACP) and, using NMR spectroscopy, investigated its interactions with β-ketoacyl ACP synthase III (AbKAS III), which initiates fatty acid elongation. The results show that AbACP comprises four helices, while Ca²⁺ reduces the electrostatic repulsion between acid residues, and the unconserved F47 plays a key role in thermal stability. Moreover, AbACP exhibits flexibility near the hydrophobic cavity entrance from D59 to T65, as well as in the α₁α₂ loop region. Further, F29 and A69 participate in slow exchanges, which may be related to shuttling of the growing acyl chain. Additionally, electrostatic interactions occur between the α₂ and α₃-helix of ACP and AbKAS III, while the hydrophobic interactions through the ACP α₂-helix are seemingly important. Our study provides insights for development of potent antibiotics capable of inhibiting A. baumannii FAS protein–protein interactions.     

Role of Chiral Configuration in the Photoinduced Interaction of D- and L-Tryptophan with Optical Isomers of Ketoprofen in Linked Systems

The study of the L- and D-amino acid properties in proteins and peptides has attracted considerable attention in recent years, as the replacement of even one L-amino acid by its D-analogue due to aging of the body is resulted in a number of pathological conditions, including Alzheimer’s and Parkinson’s diseases. A recent trend is using short model systems to study the peculiarities of proteins with D-amino acids. In this report, the comparison of the excited states quenching of L- and D-tryptophan (Trp) in a model donor–acceptor dyad with (R)- and (S)-ketoprofen (KP-Trp) was carried out by photochemically induced dynamic nuclear polarization (CIDNP) and fluorescence spectroscopy. Quenching of the Trp excited states, which occurs via two mechanisms: prevailing resonance energy transfer (RET) and electron transfer (ET), indeed demonstrates some peculiarities for all three studied configurations of the dyad: (R,S)-, (S,R)-, and (S,S)-. Thus, the ET efficiency is identical for (S,R)- and (R,S)-enantiomers, while RET differs by 1.6 times. For (S,S)-, the CIDNP coefficient is almost an order of magnitude greater than for (R,S)- and (S,R)-. To understand the source of this difference, hyperpolarization of (S,S)-and (R,S)- has been calculated using theory involving the electron dipole–dipole interaction in the secular equation.     

多类型源储协调互动的配电网分布鲁棒优化调度

分布式光伏、风电等可再生能源出力具有较强的随机性和不确定性,其大量并网给配电网的运行带来了极大的挑战。本文提出了一种多类型源储协调互动的配电网分布鲁棒优化调度方法,基于分布鲁棒优化理论,对配电网中传统离散设备、可再生能源以及储能决策进行协调优化,提高配电网运行的经济性和安全性,实现了配电网运行决策保守性与鲁棒性的有效平衡。首先,考虑多类型源储资源的协调互动,建立配电网优化调度模型,并将其转化为混合整数二阶锥规划的形式;其次,利用可再生能源出力场景集进行不确定性刻画,建立分布鲁棒优化模型,并通过列和约束生成算法进行求解;最后,在PG&E69节点系统上进行算例分析,验证了所提方法的可行性与准确性。     

Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

Polymer systems have typical multiscale characteristics, both in space and time. The mesoscopic properties of polymers are difficult to describe through traditional experimental approaches. Dissipative particle dynamics (DPD) is a simulation method used for solving mesoscale problems of complex fluids and soft matter. The mesoscopic properties of polymer systems, such as conformation, dynamics, and transport properties, have been studied extensively using DPD. This paper briefly summarizes the application of DPD to research involving microchannel flow, electrospinning, free-radical polymerization, polymer self-assembly processes, polymer electrolyte fuel cells, and biomedical materials. The main features and possible development avenues of DPD are described as well.     

Association of IgG1 Antibody Clearance with FcγRIIA Polymorphism and Platelet Count in Infliximab-Treated Patients

The FcγRIIA/CD32A is mainly expressed on platelets, myeloid and several endothelial cells. Its affinity is considered insufficient for allowing significant binding of monomeric IgG, while its H131R polymorphism (histidine > arginine at position 131) influences affinity for multimeric IgG2. Platelet FcγRIIA has been reported to contribute to IgG-containing immune-complexe clearance. Given our finding that platelet FcγRIIA actually binds monomeric IgG, we investigated the role of platelets and FcγRIIA in IgG antibody elimination. We used pharmacokinetics analysis of infliximab (IgG1) in individuals with controlled Crohn’s disease. The influence of platelet count and FcγRIIA polymorphism was quantified by multivariate linear modelling. The infliximab half-life increased with R allele number (13.2, 14.4 and 15.6 days for HH, HR and RR patients, respectively). It decreased with increasing platelet count in R carriers: from ≈20 days (RR) and ≈17 days (HR) at 150 × 10⁹/L, respectively, to ≈13 days (both HR and RR) at 350 × 10⁹/L. Moreover, a flow cytometry assay showed that infliximab and monomeric IgG1 bound efficiently to platelet FcγRIIA H and R allotypes, whereas panitumumab and IgG2 bound poorly to the latter. We propose that infliximab (and presumably any IgG1 antibody) elimination is partly due to an unappreciated mechanism dependent on binding to platelet FcγRIIA, which is probably tuned by its affinity for IgG2.     

The effect of α phase on the deformation mechanisms of β titanium alloys

The effects of α and β phase interactions on the tensile and creep deformation behavior of β titanium alloys was studied using Ti-6.0wt.% Mn and Ti-8.1wt.%V as the model two-phase alloys, and Ti-13.0wt.%Mn and Ti-14.8wt.%V as the single-phase β alloys. The β phase of α-βTi-8.1V deforms by stress-induced hexagonal martensite (α′), while slip and twinning occurs in the single-phase β alloy with the same chemistry as the β phase. No stress-induced martensite was observed in the β or α-βTi-Mn alloys. This behavior is modeled in terms of a number of factors, including elastic interaction stresses between the α and β phases, coherency between the α phase and hexagonal martensite, and β phase stability. This paper was presented at the Beta Titanium Alloys of the 00’s Symposium sponsored by the Titanium Committee of TMS, held during the 2005 TMS Annual Meeting & Exhibition, February 13–16, 2005 in San Francisco, CA.     

节能降碳的蓄热式加热炉烟气反吹关键技术

摘要：蓄热式加热工艺是大型钢铁企业轧钢工序普遍采用的加热技术,但该工艺高频率换向蓄热燃烧导致公共管道内的燃气交替排入大气造成环境污染和能源浪费,使其成为钢铁生产流程中少有未进行污染物治理的生产工序。基于消除蓄热式加热炉热工制度缺陷,系统介绍了蓄热式加热炉烟气反吹扫技术及与之匹配的加热炉烟气反吹安全联锁与防爆技术、烟气反吹工艺设计与时序调控技术。该成果应用于某钢铁企业蓄热式加热炉（160t/h）建设国内首套换向残留燃气反吹技术示范线,该加热炉燃气放散体积分数由9.0%降低至0.208%,CO放散减排率达92%以上,轧钢燃气耗量节约4.38%。其后承建多家钢铁企业19条蓄热式轧钢加热炉烟气反吹改造工程,均取得较好效果,节能、环保及社会效益显著,同时减少碳氧化物的排放量,助力国家实现双碳目标。     

SOLUTION BEHAVIOUR OF VARIOUS ALLOYING ELEMENTS IN Ni_3Si

The solid solubilities of 15 common alloying elements added to the Ll_2-type intermetalliccompound Ni_3Si at 900°C have been estimated,and their substitution modes have been de-duced from the direction of solubility lobe of the compound.It is shown that the alloyingbehaviours in Ni_3Si are determined by both size and electronic factors,i.e.,the substitutionmode is governed by electronic configuration and solubility by the both.An interactionparameter is presented to describe quantitatively the influence of electronic configuration onsubstitution mode and the solubility limit can be successfully explained together with atom radius.     

复合材料凝固过程中的颗粒/界面行为数学模型

根据颗粒增强金属基复合材料凝固过程中的颗粒 /界面作用微观机理 ,导出颗粒附近温度场 ,液 /固界面形状 ,颗粒受力情况及颗粒吞并 /推移临界条件数学模型。分析了热导率、颗粒尺寸和凝固速度不同对颗粒 /界面行为的影响。     

碳钢与不锈钢在腐蚀浆料中冲刷腐蚀交互作用的定量研究

用失重法和电化学法系统地研究了碳钢与不锈钢在腐蚀浆料中冲刷与腐蚀的交互作用及其电化学行为。试验表明：①冲刷腐蚀和动态纯腐蚀极化曲线与静态纯腐蚀极化曲线截然不同，两者的腐蚀机理存在本质的差异；②T8钢以腐蚀失重为主，18—8不锈钢以冲刷失重为主，两者的冲刷腐蚀交互作用失重率占其总失重率的60%以上，表明耐蚀不耐磨的18—8不锈钢和耐磨不耐蚀的T8钢在冲刷腐蚀工况中均难以胜任；③T8钢的冲刷腐蚀失重率和交互作用失重平均是18—8不锈钢的6倍以上，表明在液固两相流冲刷腐蚀工况中，材料必须首先具有一定的耐蚀性，然后再考虑提高材料的硬度和耐磨性，这样才能有效地提高材料的耐冲刷腐蚀性能。