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Molecular dynamics simulation of diffusion of nanoparticles in mucus

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Acta Mechanica Solida Sinica 2017年第3期30卷 241-247页

作者： Jiuling Wang xinghua Shi LNM Institute of Mechanics Chinese Academy of Sciences Beijing 100190 China CAS Key Laboratory for Nanosystem and Hierarchy Fabrication CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China

The rapid diffusion of nanoparticles （NPs） through mucus layer is critical for efficient transportation of NPs-loaded drug delivery system. To understand how the physical and surface properties of NPs affect their diffusion in mucus, we have developed a coarse-grained molecular dynamics model to study the diffusion of NPs in modeled mucus layer. Both steric obstruction and hydrodynamic interaction are included in the model capable of capturing the key characteristics of NPs＇ diffusion in mucus. The results show that both particle size and surface properties significantly affect the diffusivities of NPs in mucus. Furthermore, we find rodlike NPs can gain a higher diffusivity than spherical NPs with the same hydrodynamic diameter. In addition, the disturbed environment can enhance the diffusivity of NPs. Our findings can be utilized to design mucus penetrating NPs for targeted drug delivery system.

关键词： Nanoparticle diffusion Mucus penetration Fibrous medium Molecular dynamics simulation Drug delivery

MELLT3 protects against cerebral ischemia-reperfusion (I/R) injury through up-regulation of m6A modification

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BIOCELL 2023年第3期47卷 619-626页

作者： JING JIN xinghua WANG XIAOXIAO zheng JIAHUA LAN LI zheng YING CAI HUI CHEN HONGWEI WANG LIFANG zheng Department of Neurosurgery The First Affiliated HospitalZhejiang University School of MedicineHangzhou310003China Department of Neurology Puren Hospital Affiliated to Wuhan University of Science and TechnologyWuhan430081China Cancer Institute of Integrated Traditional Chinese and Western Medicine Zhejiang Academy of Traditional Chinese MedicineTongde Hospital of Zhejiang ProvinceHangzhou310012China Department of Animal Experimental Center The First Affiliated HospitalZhejiang University School of MedicineHangzhou10003China Department of Anesthesiology Tongde Hospital of Zhejiang ProvinceHangzhou310012China Department of Neurology Yantian Hospital of Southern University of Science and TechnologyShenzhen518000China

Ischemic cerebrovascular disease is a leading cause of death globally and is often exacerbated by cerebral ischemic/reperfusion injury(CIRI).The exact mechanisms underlying I/R injury are *** this study,we aimed to determine the role of m6A-modified methylase complex methyltransferase-like 3(METTL3)in cerebral ischemiareperfusion(I/R)*** found that m6A and METTL3 levels increased in OGD/RX-induced mouse astrocytescerebellar(MA-C)and the brain of middle cerebral artery occlusion(MCAO)model ***3 siRNA treatment reduced OGD-RX-induced MAC cell viability and proliferation,which increased with METTL3 *** cytometry analysis showed that silencing METTL3 significantly enhanced OGD/RX-induced MAC apoptosis,which was significantly reduced with METTL3 *** an MCAO model,METTL3 overexpression significantly reduced cerebral infarction area and decreased brain cell apoptosis,indicating that METTL3 OE treatment could ameliorate brain edema and ***,METTL3 could be used as a target to treat I/R injury.

关键词： METTL3 m6A Cerebral ischemia-reperfusion

仿天然产物酚酸酯类化合物的合成及防污性能研究

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涂料工业 2025年第1期55卷 24-30页

作者：林心蕊董苗郑迪文盛宏伟陈俊华薛行华杨建新海南大学化学化工学院海口市绿色催化与反应工程重点实验室海口570228

采用酚酸类化合物与卤代烃反应,制备出一系列具有良好防污性能的酚酸酯类仿天然产物防污剂。通过核磁共振氢谱仪(1H NMR)和傅立叶变换红外光谱仪(FT-IR)对合成的化合物结构进行表征,并对该化合物分别进行了抑藻、抑菌性测试及实海挂板... 详细信息

采用酚酸类化合物与卤代烃反应,制备出一系列具有良好防污性能的酚酸酯类仿天然产物防污剂。通过核磁共振氢谱仪(1H NMR)和傅立叶变换红外光谱仪(FT-IR)对合成的化合物结构进行表征,并对该化合物分别进行了抑藻、抑菌性测试及实海挂板防污性测试。结果表明:这8种化合物对旋链角毛藻、三角褐指藻及小球藻均有良好的抑制作用(抑藻率高达90%)且在金黄色葡萄球菌和溶珊瑚弧菌的抑菌测试中也表现出良好的抑制效果。此外,选取6种酚酸酯类化合物作为防污剂,与树脂及助剂混合制备防污涂料。经过实海挂板试验,其中4种化合物展现出良好的防污效果。制备的苯甲酸型酚酸酯类化合物比肉桂酸型酚酸酯类化合物的防污效果更好。

关键词：酚酸类防污剂酚酸酯类化合物抑菌抑藻海洋防污性能

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Low Temperature Synthesis of Single-crystal Alpha Alumina Platelets by Calcining Bayerite and Potassium Sulfate

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Journal of Materials Science & Technology 2011年第11期27卷 1011-1015页

作者： xinghua Su Jiangong Li School of Materials Science and Engineering Changtan University Xi＇an 710061 China Institute of Materials Science and Engineering Lanzhou University Lanzhou 730000 China

Single-crystal alpha alumina （α-Al2O3） platelets were synthesized by calcining a powder mixture of bayerite （α-AI（OH）3） and potassium sulfate （K2SO4） at 900℃. The crystalline phase evolutions and morphologies of the samples were characterized by X-ray diffraction （XRD）, scanning electron microscopy （SEM）, and transmission electron microscopy （TEM）. The synthesized samples mainly consisted of single-crystal α-Al2O3 platelets with a diameter of 0.5-1.5 μm and a thickness of 50-150 nm. Moreover, with 3, 5, and 8 wt% （referred to the obtained alumina） α-Al2O3 seeds adding into the powder mixture of bayerite and potassium sulfate, the average diameter of α-Al2O3 platelets can be reduced to 450, 240, and 220 nm, respectively. It is found that the sequence of the phase transformation is the bayerite （α-Al（OH）3） → boehmite （γ-AIOOH） →γ-Al2O3 → α-Al2O3. Further analysis indicated that K2SO4 can promote the phase transformation from α-Al2O3 to α-Al2O3 and the formation of single-crystal α-Al2O3 platelets might be attributed to the liquid phase K3AI（SO4）3.

关键词： Alpha alumina Platelets Phase transformation Calcination

Distributed Least Squares Algorithm of Continuous-Time Stochastic Regression Model Based on Sampled Data

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Journal of Systems Science & Complexity 2024年第2期37卷 609-628页

作者： ZHU xinghua GAN Die LIU Zhixin The Key Laboratory of Systems and Control Academy of Mathematics and Systems ScienceChinese Academy of Sciencesand School of Mathematical SciencesUniversity of Chinese Academy of SciencesBeijing 100190China Zhongguancun Laboratory Beijing 100094China

In this paper,the authors consider the distributed adaptive identification problem over sensor networks using sampled data,where the dynamics of each sensor is described by a stochastic differential *** minimizing a local objective function at sampling time instants,the authors propose an online distributed least squares algorithm based on sampled data.A cooperative non-persistent excitation condition is introduced,under which the convergence results of the proposed algorithm are established by properly choosing the sampling time *** upper bound on the accumulative regret of the adaptive predictor can also be ***,the authors demonstrate the cooperative effect of multiple sensors in the estimation of unknown parameters by computer simulations.

关键词： Cooperative excitation condition distributed least squares regret sampled data stochastic differential equation

Enhanced sampling in molecular dynamics simulations and their latest applications--A review

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Nano Research 2023年第12期16卷 13474-13497页

作者： Wenhui Shen Tong Zhou xinghua Shi Laboratory of Theoretical and Computational Nanoscience National Center for Nanoscience and TechnologyBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

Molecular dynamics(MD)simulations are capable of reproducing dynamic evolution at the molecular scale,but are limited by temporal *** sampling has emerged as a powerful tool to improve sampling efficiency,thereby extending the simulation timescales of a range of simulation studies in materials,chemistry,biology,nanoscience,and related ***,we provide a systematic overview of established enhanced sampling methods and clarify the principles and interconnections between these ***,we categorically elaborate on the state-of-the-art applications of enhanced sampling in the last five *** these exemplified applications,we discuss the unique advantages of this technique,showing the prospects and challenges for its future *** review could help researchers in different fields gain a comprehensive understanding of the enhanced sampling technique,and jointly facilitate its application and advancement.

关键词： molecular dynamics enhanced sampling free energy barrier time scale biological system

椎体骨皮质强化差异对骨质疏松性椎体压缩性骨折生物力学的影响

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中国组织工程研究 2025年第21期29卷 4430-4438页

作者：方伟黄兴桦屈波杨红胜重庆市云阳县中医院骨伤科重庆市404500 成都医学院附属第一医院骨科四川省成都市610500

背景:骨质疏松性椎体压缩性骨折经皮椎体成形过程中骨水泥在椎体内的骨皮质强化区域对脊柱生物力学及临床疗效有重要影响,但以往研究大多局限于二维层面。目的:采用有限元分析法探讨经皮椎体成形过程中骨水泥在椎体三维层面内骨皮质强... 详细信息

背景:骨质疏松性椎体压缩性骨折经皮椎体成形过程中骨水泥在椎体内的骨皮质强化区域对脊柱生物力学及临床疗效有重要影响,但以往研究大多局限于二维层面。目的:采用有限元分析法探讨经皮椎体成形过程中骨水泥在椎体三维层面内骨皮质强化差异对骨质疏松性椎体压缩性骨折椎体、邻近椎间盘及终板生物力学分布的影响,以评估其效果。方法:建立T12椎体骨质疏松性压缩性骨折行经皮椎体成形治疗的有限元模型,从横断面、矢状面、冠状面对骨水泥有无皮质强化情况进行分组分析,研究不同体位变化下,骨皮质强化对T12椎体松质骨、皮质骨、T11/T12椎间盘、T12/L1椎间盘、T11下终板、L1上终板生物力学的影响。结果与结论:(1)在垂直压缩力作用下,经皮椎体成形过程中有或无骨水泥皮质强化在不同体位变化下除伤椎皮质骨以外结构应力变化均不明显;(2)伤椎皮质骨Von Mises应力值在人体前屈、左/右侧弯和左/右轴向旋转时差异显著,同一平面内骨皮质完全强化组较无骨皮质强化组最大Von Mises应力值明显变小,随着骨皮质强化越广泛Von Mises应力值整体呈下降趋势;(3)提示行经皮椎体成形治疗时,横断面内骨水泥应尽量广泛对称水平分布于椎体骨皮质边缘,矢状面内骨水泥应广泛纵向分布且靠近上下终板及前后壁,冠状面内骨水泥应广泛分布于中线两侧同时对称接触上下终板及侧壁,可有效避免伤椎再骨折风险且不增加邻椎骨折、残留盘源性疼痛风险。

关键词：经皮椎体成形骨皮质强化骨质疏松性椎体压缩性骨折邻近椎间盘终板三维有限元分析生物力学

A fine-grained privacy protection data aggregation scheme for outsourcing smart grid

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Frontiers of Computer Science 2023年第3期17卷 187-198页

作者： Hongyang LI xinghua LI Qingfeng CHENG School of Cyber Engineering Xidian UniversityXi’an 710071China Strategic Support Force Information Engineering University Zhengzhou 450001China

Compared with the traditional power grid,smart grid involves many advanced technologies and ***,due to the rapid development of various network technologies,smart grid is facing the challenges of balancing privacy,security,efficiency,and *** the proposed scheme,we design a privacy protection scheme for outsourcing smart grid aided by fog computing,which supports fine-grained privacy-protected data aggregation based on user *** fog server matches the encrypted characteristics in the received message with the encrypted aggregation rules issued by the service ***,the service provider can get more fine-grained analysis data based on user *** from the existing outsourcing smart grid schemes,the proposed scheme can achieve real-time pricing on the premise of protecting user privacy and achieving system fault ***,experiment analyses demonstrate that the proposed scheme has less computation overhead and lower transmission delay than existing schemes.

关键词： smart grid data aggregation fine-grained privacy preservation real-time pricing

Stable Lagrangian numerical differentiation with the highest order of approximation

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Science China Mathematics 2006年第2期49卷 225-232页

作者： WANG xinghua CUI Feng Department of Mathematics Zhejiang University Hangzhou 310028 China Department of Mathematics Zhejiang University Hangzhou 310028 China

Some asymptotic representations for the truncation error for the Lagrangian numerical differentiation are presented, when the ratio of the distance between each interpolation node and the differentiated point to step-parameter h is known. Furthermore, if the sampled values of the function at these interpolation nodes have perturbations which are bounded by ε, a method for determining step-parameter h by means of perturbation bound ε and order n of interpolation is provided to saturate the order of approximation. And all the investigations in this paper can be generalized to the set of quasi-uniform nodes.

关键词： Lagrangian numerical differentiation truncation error stability saturation approximation superconvergence