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Reaction Mechanism of Actin ATP Hydrolysis Studied by QM/MM Calculations

Chemical Research in Chinese Universities 2024年第5期40卷 849-855页

作者： WANG Yiwen liN lirui XU li-Yan li en-Min DONG Geng Department of Biochemistry and Molecular Biology Shantou University Medical CollegeShantou515041P.R.China Department of Bioinformatics Shantou University Medical CollegeShantou515041P.R.China Medical Informatics Research Center Shantou University Medical CollegeShantou515041P.R.China Key Laboratory of Molecular Biology in High Cancer Incidence Coastal Area of Guangdong Higher Education Institutes Shantou University Medical CollegeShantou515041P.R.China Cancer Research Center Shantou University Medical CollegeShantou515041P.R.China Guangdong Provincial Key Laboratory of Infectious Diseases and Molecular Immunopathology Shantou University Medical CollegeShantou515041P.R.China

Actin fibers are an important part of the cytoskeleton,providing vital support for the plasma *** function is driven by its ATPase(ATP:adenosine triphosphate)activity,i.e.,ATP+H_(2)O→ADP+*** seemingly simple reaction has attracted much attention because the hydrolysis of ATP provides energy to support life ***,the reaction mechanism of ATP hydrolysis in actin is not *** order to gain deep insights into the functions of actin,it is essential to elucidate the reaction mechanism of the actin ATP *** this paper,we have studied the reaction mechanism of the ATP hydrolysis in actin by the combined quantum mechanical and molecular mechanics(QM/MM)*** results show that 1)bond cleavage of the Pγ—OS of ATP and bond formation between oxygen of the lytic water and Pγatoms take place simultaneously,and this is the rate-limiting step of the hydrolysis;2)the proton on the lytic water transfers to the phosphate to form H_(2)P_(γ)O_(4)−via one bridge *** energy barrier of the complete reaction is 17.6 kcal/mol(1 kcal=4.184 kJ),which is in high agreement with the experimental value.

关键词： Actin Adenosine triphosphate(ATP)hydrolysis Quantum mechanical and molecular mechanics(QM/MM) Reaction mechanism

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Localization−delocalization transitions in non-Hermitian Aharonov−Bohm cages

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Frontiers of physics 2024年第3期19卷 39-50页

作者： Xiang li Jin liu tao liu School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China

A unique feature of non-Hermitian systems is the extreme sensitivity of the eigenspectrum to boundary conditions with the emergence of the non-Hermitian skin effect (NHSE). A NHSE originates from the point-gap topology of complex eigenspectrum, where an extensive number of eigenstates are anomalously localized at the boundary driven by nonreciprocal dissipation. Two different approaches to create localization are disorder and flat-band spectrum, and their interplay can lead to the anomalous inverse Anderson localization, where the Bernoulli anti-symmetric disorder induces mobility in a full-flat band system in the presence of Aharonov−Bohm (AB) Cage. In this work, we study the localization−delocalization transitions due to the interplay of the point-gap topology, flat band and correlated disorder in the one-dimensional rhombic lattice, where both its Hermitian and non-Hermitian structures show AB cage in the presence of magnetic flux. Although it remains the coexistence of localization and delocalization for the Hermitian rhombic lattice in the presence of the random anti-symmetric disorder, it surprisingly becomes complete delocalization, accompanied by the emergence of NHSE. To further study the effects from the Bernoulli anti-symmetric disorder, we found the similar NHSE due to the interplay of the point-gap topology, correlated disorder and flat bands. Our anomalous localization−delocalization property can be experimentally tested in the classical physical platform, such as electrical circuit.

关键词： non-Hermitian skin effects disorder flat band localization−delocalization transition

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A Nitsche-Based Element-Free Galerkin Method for Semilinear Elliptic Problems

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Advances in Applied Mathematics and Mechanics 2024年第1期16卷 24-46页

作者： tao Zhang Xiaolin li School of Mathematics Physics and Data ScienceChongqing University of Science and TechnologyChongqing 401331China School of Mathematical Sciences Chongqing Normal UniversityChongqing 400047China Key Laboratory for Optimization and Control Ministry of Education Chongqing Normal UniversityChongqing 400047China

A Nitsche-based element-free Galerkin(EFG)method for solving semilinear elliptic problems is developed and analyzed in this *** existence and uniqueness of the weak solution for semilinear elliptic problems are proved based on a condition that the nonlinear term is an increasing lipschitz continuous function of the unknown function.A simple iterative scheme is used to deal with the nonlinear integral *** proved the existence,uniqueness and convergence of the weak solution sequence for continuous level of the simple iterative scheme.A commonly used assumption for approximate space,sometimes called inverse assumption,is *** order error estimates in L 2 and H1 norms are proved for the linear and semilinear elliptic *** the actual numerical calculation,the characteristic distance h does not appear explicitly in the parameterβintroduced by the Nitsche *** theoretical results are confirmed numerically。

关键词： Meshless method element-free Galerkin method Nitsche method semilinear elliptic problem error estimate

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A star identification algorithm for rolling shutter exposure based on Hough transform

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Chinese Journal of Aeronautics 2024年第6期37卷 319-330页

作者： tao WANG Gangyi WANG Xinguo WEI Yongyong li School of Instrumentation and Optoelectronic engineering Beihang UniversityBeijing 100191China

The star identification algorithm usually identifies stars by angular distance ***,under high dynamic conditions,the rolling shutter effect distorts the angular distances between the measured and true star positions,leading to plethoric false matches and requiring complex and time-consuming verification for star *** identification rate hinders the application of low-noise and cost-effective rolling shutter image *** this work,we first study a rolling shutter distortion model of angular distances between stars,and then propose a novel three-stage star identification algorithm to identify distorted star images captured by the rolling shutter star *** first stage uses a modified grid algorithm with adaptive error tolerance and an expanded pattern database to efficiently eliminate spurious *** second stage performs angular velocity estimation based on Hough transform to verify the matches that follow the same distortion *** third stage applies a rolling shutter error correction method for further *** the simulation and night sky image test demonstrate the effectiveness and efficiency of our algorithm under high dynamic *** accuracy of angular velocity estimation method by Hough transform is evaluated and the root mean square error is below 0.5(°)/*** algorithm achieves a 95.7% identification rate at an angular velocity of 10(°)/s,which is much higher than traditional algorithms.

关键词： Star trackers Star identification Rolling shutter Angular velocity estimation Hough transform

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Mechanical behavior and damage constitutive model of sandstone under hydro-mechanical (H-M) coupling

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International Journal of Mining Science and Technology 2024年第6期34卷 837-853页

作者： tao Tan Chunyang Zhang Yanlin Zhao Xiaoshuang li School of Resources and environmental engineering Wuhan University of TechnologyWuhan 430070China State Key Laboratory of Safety and Health in Metal Mines Maanshan 243000China Sinosteel Maanshan General Institute of Mining Research Co. Ltd.Maanshan 243000China School of Resource&environment and Safety engineering Hunan University of Science and TechnologyXiangtan 411201China School of Urban Construction Changzhou UniversityChangzhouJiangsu 213164China

Underground engineering often passes through water-rich fractured rock masses, which are prone to fracture and instability under the long-term coupling of in-situ stress field and pore water(P-W) pressure, ultimately threatening the stability of underground structures. In order to explore the mechanical properties of rocks under H-M coupling, the corresponding damage constitutive(D-C) model has become the focus of attention. Considering the inadequacy of the current research on rock strength parameters,energy evolution characteristics and D-C model under H-M coupling, the mechanical properties of typical sandstone samples are discussed based on laboratory tests. The results show that the variation of characteristic stresses of sandstone under H-M coupling conforms to the normalized attenuation equation and Mohr-Coulomb(M-C) criterion. The P-W pressure mechanism of sandstone exhibits a dynamic change from softening effect to H-M fracturing effect. The closure stress is mainly provided by cohesive strength, while the initiation stress, damage stress, and peak stress are jointly dominated by cohesive strength and friction strength. In addition, residual stress is attributed to the friction strength formed by the bite of the fracture surface. Subsequently, the energy evolution characteristics of sandstone under H-M coupling were studied, and it was found that P-W pressure weakened the energy storage capacity and energy dissipation capacity of sandstone, and H-M fracturing was an important factor in reducing its energy storage efficiency. Finally, combined with energy dissipation theory and statistical damage theory, two types of D-C models considering P-W pressure are proposed accordingly, and the model parameters can be determined by four methods. The application results indicate that the proposed and modified D-C models have high reliability, and can characterize the mechanical behavior of sandstone under H-M coupling, overcome the inconvenience of existing D-C models

关键词： H-M coupling Water-saturated sandstone Mechanical mechanism energy evolution D-C model

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The nitrogen transformation behavior based on the pyrolysis products of wheat straw

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Chinese Journal of Chemical engineering 2024年第7期71卷 58-65页

作者： Shun Guo Yunfei li Shengwei Tang tao Zhang School of Chemical engineering Sichuan UniversityChengdu 610065China

In order to provide basic design parameters for the industrial pyrolysis process,the transformation behavior of nitrogen was investigated using wheat straw as raw *** distributions of nitrogen in pyrolysis char,oil,and gas were obtained and the nitrogenous components in the products were analyzed systematically by X-ray photoelectron spectroscopy(XPS),pyrolysis-gas chromatography/mass spectrometry(Py-GC/MS)and thermogravimetric-Fourier transform infrared spectrometry(TG-FTIR).The nitrogen distribution ranges of the pyrolysis char,oil,and gas were 37.34%–54.82%,32.87%–40.94%and 10.20%–28.83%,*** nitrogen was retained in char at lower pyrolysis temperature and the nitrogen distribution of oil was from rise to decline with increasing *** most abundant N-containing compounds in three-phase products were pyrrole-N,amines,and HCN,*** addition,the transformation mechanism of nitrogen from wheat straw to pyrolysis products was concluded.

关键词： Pyrolysis Nitrogen transformation Wheat straw Py-GC/MS TG-FTIR

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Complex-frequency waves:beat loss and win sensitivity

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light(Science & Applications) 2024年第2期13卷 181-183页

作者： Qingqing Cheng tao L School of Optical-Electrical and Computer engineering University of Shanghai for Science and TechnologyShanghai200093China Department of Respiratory Diseases and Critical Medicine Quzhou Hospital Affiliated to Wenzhou Medical UniversityQuzhou324000China National Laboratory of Solid State Microstructures College of Engineering and Applied SciencesNanjing UniversityNanjing210093China

Recent experiments have demonstrated that synthesized complex-frequency waves can impart a virtual gain to molecule sensing systems,which can effectively restore information lost due to intrinsic molecular *** enhancement notably amplifies the signal of trace molecular vibrational fingerprints,thereby substantially improving the upper limit of sensitivity.

关键词： thereby Complex limit

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A quantum-enhanced magnetometer using a single high-spin nucleus in silicon

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Chinese Physics B 2024年第9期33卷 110-115页

作者： tao Xin Ke Zhang Jun li Shenzhen Institute for Quantum Science and engineering Southern University of Science and TechnologyShenzhen 518055China Guangdong Provincial Key Laboratory of Quantum Science and engineering Southern University of Science and TechnologyShenzhen 518055China Physikalisch-Technische Bundesanstalt Bundesallee 10038116 BraunschweigGermany Institute of Quantum Precision Measurement State Key Laboratory of Radio Frequency Heterogeneous IntegrationShenzhen UniversityShenzhen 518060China College of Physics and Optoelectronic engineering Shenzhen UniversityShenzhen 518060China

Quantum enhanced metrology has the potential to go beyond the standard quantum limit and eventually to the ultimate Heisenberg *** particular,quantum probes prepared in nonclassical coherent states have recently been recognized as a useful resource for ***,there has been considerable interest in constructing magnetic quantum sensors that combine high resolution and high ***,we explore a nanoscale magnetometer with quantum-enhanced sensitivity,based on 123Sb(I=7/2)nuclear spin doped in silicon,that takes advantage of techniques of spin-squeezing and coherent *** the optimal squeezed initial state,the magnetic field sensitivity may be expected to approach 6 aT·Hz^(−1/2)·cm^(−3/2) and 603 nT·Hz^(−1/2) at the single-spin *** magnetic sensor may provide a novel sensitive and high-resolution route to microscopic mapping of magnetic fields as well as other applications.

关键词： quantum magnetometer silicon quantum qubit nuclear electrical resonance

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Near real-time gravitational wave data analysis of the massive black hole binary with TianQin

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Science China(Physics,Mechanics & Astronomy) 2024年第7期67卷 175-186页

作者： Hong-Yu Chen Xiang-Yu Lyu en-Kun li Yi-Ming Hu MOE Key Laboratory of TianQin Mission TianQin Research Center for Gravitational Physics&School of Physics and AstronomyFrontiers Science Center for TianQinGravitational Wave Research Center of CNSASun Yat-sen University(Zhuhai Campus)Zhuhai 519082China

Space-borne gravitational wave(GW)detectors can detect the merger of massive black *** early warning and localization of GW events before merging can be used to inform electromagnetic telescopes and conduct multimessenger ***,this requires real-time data transmission and analysis *** geocentric orbit of the space-borne GW detector Tian Qin makes it possible to conduct real-time data *** this study,we develop a search and localization pipeline for massive black hole binaries(MBHBs)with Tian Qin under both regular and real-time data transmission *** demonstrate that,with real-time data transmission,MBHBs can be accurately localized on the *** the approaching merger,each analysis can be finished in only 40 *** an MBHB system at a distance of 1 Gpc,if we receive data every hour,then we can pinpoint its location to within less than 1 deg^(2)on the final day before the merger.

关键词： gravitational wave detectors and experiments black holes data analysis algorithms and implementation data management

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Mesoscale Mechanical Properties and Influencing Factors of Concrete under Uniaxial Tension

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Journal of Wuhan University of Technology(Materials Science) 2024年第5期39卷 1156-1168页

作者： CHen tao li Kungang XIAO Shiyun State Key Laboratory of Coastal and Offshore engineering Dalian University of TechnologyDalian 116024China

Monte Carlo simulations were carried out to generate a mesoscale model of concrete with randomly packed aggregates with different shapes and *** mechanical properties of concrete specimens under uniaxial tensile loads were studied using statistical *** results indicated that the entire process of damage and failure of specimens exhibited mainly two failure types:fracture patternsⅠandⅡ.Furthermore,the influences of the aggregate content ratio,aggregate shape,aggregate size,interfacial transition zone(ITZ)strength,and porosity ratio on the concrete specimens were *** numerical simulation results showed that the elastic modulus of the concrete specimens increased approximately linearly with the aggregate volume ratio but decreased linearly with the porosity and was not affected by the ITZ *** tensile strength decreased with the increases in the aggregate content and porosity of the sample,but increased linearly with the ITZ *** addition,the aggregate shape led to a difference in the tensile strength of the concrete.

关键词： concrete mechanical behavior aggregate interfacial transition zone pore

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