检索结果-南通市图书馆

Evaluation on performance of MM/PBSA in nucleic acid-protein systems

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2022年第4期31卷 727-732页

作者： yuan-qiang chen Yan-Jing Sheng Hong-Ming Ding Yu-qiang Ma Center for Soft Condensed Matter Physics and Interdisciplinary Research School of Physical Science and TechnologySoochow UniversitySuzhou 215006China National Laboratory of Solid State Microstructures and Department of Physics Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China

The molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) method has been widely used in predicting the binding affinity among ligands,proteins,and nucleic ***,the accuracy of the predicted binding energy by the standard MM/PBSA is not always good,especially in highly charged *** this work,we take the protein-nucleic acid complexes as an example,and showed that the use of screening electrostatic energy(instead of Coulomb electrostatic energy) in molecular mechanics can greatly improve the performance of MM/*** particular,the Pearson correlation coefficient of dataset Ⅱ in the modified MM/PBSA(i.e.,screening MM/PBSA) is about 0.52,much better than that(<0.33)in the standard MM/***,we also evaluate the effect of solute dielectric constant and salt concentration on the performance of the screening MM/*** present study highlights the potential power of the screening MM/PBSA for predicting the binding energy in highly charged bio-systems.

关键词： molecular mechanics/Poisson-Boltzmann surface area(MM/PBSA) screening electrostatic interaction protein nucleic acid molecular dynamics simulation

Emergent symmetry in quantum phase transition:From deconfined quantum critical point to gapless quantum spin liquid

在线全文

学校读者我要写书评

暂无评论

Science Bulletin 2024年第2期69卷 190-196页

作者： Wen-yuan Liu Shou-Shu Gong Wei-qiang chen Zheng-cheng Gu Department of Physics The Chinese University of Hong KongHong KongChina Division of Chemistry and Chemical Engineering California Institute of TechnologyPasadena CA 91125USA School of Physical Sciences Great Bay UniversityDongguan 523000China Great Bay Institute for Advanced Study Dongguan 523000China Department of Physics and Shenzhen Institute for Quantum Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

The emergence of exotic quantum phenomena in frustrated magnets is rapidly driving the development of quantum many-body physics,raising fundamental questions on the nature of quantum phase *** we unveil the behaviour of emergent symmetry involving two extraordinarily representative phenomena,i.e.,the deconfined quantum critical point(DQCP)and the quantum spin liquid(QSL)*** large-scale tensor network simulations,we study a spatially anisotropic spin-1/2 square-lattice frustrated antiferromagnetic(AFM)model,namely the J1x-J1y-J2 model,which contains anisotropic nearestneighbor couplings J1x,J1y and the next nearest neighbor coupling *** small J1y/J1x,by tuning J2,a direct continuous transition between the AFM and valence bond solid phase is *** growing J1y/J1x,a gapless QSL phase gradually emerges between the AFM and VBS *** observe an emergent O(4)symmetry along the AFM–VBS transition line,which is consistent with the prediction of DQCP *** surprisingly,we find that such an emergent O(4)symmetry holds for the whole QSL–VBS transition line as *** findings reveal the intrinsic relationship between the QSL and DQCP from categorical symmetry point of view,and strongly constrain the quantum field theory description of the QSL *** phase diagram and critical exponents presented in this paper are of direct relevance to future experiments on frustrated magnets and cold atom systems.

关键词： Tensor network Quantum phase transition Emergent symmetry Quantum spin liquid Deconfined quantum critical point Anisotropic

Focal mechanics and disaster characteristics of the 2024 M 7.6 Noto Peninsula Earthquake,Japan

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Frontiers of Structural and Civil Engineering 2024年第9期18卷 1378-1387页

作者： Guang-qi chen Yan-qiang WU Ming-yao XIA Zhi-yuan LI School of Civil and Transportation Engineering Hebei University of TechnologyTianjin 300131China Graduate School of Engineering Kyushu UniversityFukuoka 819-0395Japan The First Monitoring and Application Center China Earthquake AdministrationTianjin 300180China State Key Laboratory of Geohazard Prevention and Geoenvironment Protection Chengdu University of TechnologyChengdu 610059China

On January 1,2024,a devastating M 7.6 earthquake struck the Noto Peninsula,Ishikawa Prefecture,Japan,resulting in significant casualties and property *** information from the first six days after the earthquake,this article analyzes the seismic source characteristics,disaster situation,and emergency response of this *** results show:1)The earthquake rupture was of the thrust type,with aftershock distribution showing a north-east-oriented belt-like feature of 150 km.2)Global Navigation Satellite System(GNSS)and Interferometric synthetic aperture radar(InSAR),observations detected significant westward to north-westward co-seismic displacement near the epicenter,with the maximum horizontal displacement reaching 1.2 m and the vertical uplift displacement reaching 4 m.A two-segment fault inversion model fits the observational data well.3)Near the epicenter,large Peak Ground Velocity(PGV)and Peak Ground Acceleration(PGA)were observed,with the maxima reaching 145 cm/s and 2681 gal,respectively,and the intensity reached the highest level 7 on the Japanese(Japan Meteorological Agency,JMA)intensity standard,which is higher than level 10 of the United States Geological Survey(USGS)Modified Mercalli Intensity(MMI)standard.4)The observation of the very rare multiple strong pulse-like ground motion(PLGM)waveform poses a topic worthy of research in the field of earthquake engineering.5)As of January 7,the earthquake had left 128 deaths and 560 injuries in Ishikawa Prefecture,with 1305 buildings completely or partially destroyed,and had triggered a chain of disasters including tsunamis,fires,slope failures,and road ***,this paper summarizes the emergency rescue,information dissemination,and other disaster response and management measures taken in response to this *** work provides a reference case for carrying out effective responses,and offers lessons for handling similar events in the future.

关键词： Noto Peninsula Earthquake earthquake rupture mechanism earthquake disaster emergency response pulse-like ground motion

Self-assembly Induced by Complexation of Diblock Copolyelectrolytes and Oppositely Charged Homopolymers

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Polymer Science 2024年第9期42卷 1321-1332,I0006页

作者： Ling Zhao Zhi-yuan Yin Jia-Di Jiang Er-qiang chen Shuang Yang Beijing National Laboratory for Molecular Sciences Key Laboratory of Polymer Chemistry and Physics of Ministry of EducationCenter for Soft Mater Science and EngineeringCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing100871China Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular EngineeringPeking UniversityBeijing100871China

We investigate the solution self-assembly of a mixture of positively charged homopolymers and AB diblock copolymers,in which the A blocks are negatively charged,and the B blocks are *** electrostatic complexation between oppositely charged polymers drives the formation of many ordered *** microstructures and phase diagrams are calculated using self-consistent field theory(SCFT)based on an ion-pair model with an equilibrium constant K to characterize the strength of binding between positively and negatively charged *** effects of the charge ratio,representing the ratio of charges from the homopolymer over all charges from polymers in the system,on the ordered structure are systematically studied,both for hydrophobic and hydrophilic A *** charge ratio plays an important role in determining the phase boundaries in the phase diagram of salt concentration versus polymer *** also provide information about the varying tendency of the domain spacing and core size of the spherical phase when the charge ratio is changed,and the results are in good agreement with *** studies provide a deep understanding of the self-assembled microstructures of oppositely charged diblock copolymer-homopolymer systems.

关键词： Self-assembly Polyelectrolyte complexation Self-consistent field theory Ion-pair

Remote sensing image encryption algorithm utilizing 2D Logistic memristive hyperchaotic map and SHA-512

在线全文

学校读者我要写书评

暂无评论

Science China(Technological Sciences) 2024年第5期67卷 1553-1566页

作者： LAI qiang LIU yuan YANG Liang School of Electrical and Automation Engineering East China Jiaotong UniversityNanchang330013China

The two-dimensional Logistic memristive hyperchaotic map(2D-LMHM)and the secure hash SHA-512 are the foundations of the unique remote sensing image encryption algorithm(RS-IEA)suggested in this *** proposed map is formed from the improved Logistic map and the memristor,which has wide phase space and hyperchaotic range and is exceptionally excellent to be utilized in specific *** proposed image algorithm uses the permutation-assignment-diffusion *** generates two position matrices in a progressive manner to achieve an efficient random exchange of pixel positions,assignment is carried through on the image pixels of the permutated image to entirely remove the original image information,strengthening the relationship between permutation and diffusion,and loop diffusion in two different directions can use subtle changes of pixels to affect the whole *** random key and plain-image SHA-512 hash values are used to produce an additional key,which is then utilized to figure out the permutation parameters and the initial value of a chaotic *** experimental results with the average NPCR=99.6094%(NPCR:number of pixels change rate),average UACI=33.4638%(UACI:unified average changing intensity),100%pass rate of the targets in the test set,the average correlation coefficient is 0.00075,and the local information entropy is 7.9025,which shows that the algorithm is able to defend against a variety of illegal attacks and provide more trustworthy protection than some of the existing state-of-the-art algorithms.

关键词： chaos memristive hyperchaotic map remote sensing SHA-512 image encryption RS-IEA

An Effective Approach for the Preparation of High Performance Thermal Conductive Polymer Composites Containing Liquid Metal

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Polymer Science 2024年第7期42卷 992-1001,I0010页

作者： Xin chen Xue-Zhong Zhang Yi-Fei yuan Chuan-Liang chen Lian-Hu Xiong qiang Fu Hua Deng College of Polymer Science and Engineering State Key Laboratory of Polymer Materials EngineeringSichuan UniversityChengdu610065China Department of Materials Science and Engineering Sichuan University-Pittsburgh InstituteSichuan UniversityChengdu610065China

The preparation of high-performance thermal conductive composites containing liquid metals(LM)has attracted significant ***,the stable dispersion of LM within polymer solution and effective property contribution of liquid metals remains significant challenges that need to be *** by the properties of the dendritic structure of the tree root system in grasping the soil,“shear-induced precipitation-interfacial reset-reprotonation”processing strategy is proposed to prepare nanocomposites based on aramid micron fibers(AMFs)with hierarchical dendritic *** to the combination of van der Waals force provided by hierarchical dendritic structure,electrostatic interaction between AMFs and LM,coordinative bonding of―NH to LM,together with interfacial re-setting and multi-step protonation,several features can be achieved through such strategy:conducive to the local filler network construction,improvement of interfacial interaction,improvement of the stability of filler dispersion in the solvent,and enhancement of mechanical and thermal properties of the *** resulting AMFsp H=4/LM films demonstrate a thermal conductivity of 10.98 W·m^(-1)·K^(-1)at 70%filler content,improvement of 126.8%compared to ANFs/LM film;while maintaining a strength of~85.88 MPa,improvement of 77%compared to AMFs/LM *** also possess insulation properties,enable heat dissipation for high power *** work provides an effective strategy for the preparation of high performance polymer composites containing liquid metal.

关键词： Shear-induced Reprotonation AMFs LM Filler dispersion

Research on feed-pulse collaborative control method in micro-electrical discharge machining

在线全文

学校读者我要写书评

暂无评论

Advances in Manufacturing 2024年第2期12卷 270-287页

作者： qiang Gao Ya-Ou Zhang Xue-cheng Xi yuan-Ding Wang Xiao-Fei chen Wan-Sheng Zhao School of Mechanical Engineering Shanghai Jiao Tong UniversityShanghai200240People’s Republic of China State Key Laboratory of Mechanical System and Vibration Shanghai200240People’s Republic of China Shanghai Institute of Space Propulsion Shanghai201112People’s Republic of China

Reducing the short-circuit rate and increasing the effective discharge rate are important targets for improving the servo control effect of micro-electrical discharge machining(micro-EDM),as these two indicators are closely related to the machining efficiency and *** this study,a feed-pulse collaborative control(FPCC)method is proposed for micro-EDM based on two dimensions(space and time).In the spatial dimension,a feed control strategy with a discharge holding process is ***,in the time dimension,a forward-looking pulse control strategy is adopted,in which the pulse interval is adjusted based on a sequence analysis of feed commands and discharge *** experiments are carried out to determine the key parameters used in this method,including the discharge holding threshold and pulse interval adjustment value(T_(off_(adj))).The feed smoothness and discharge sufficiency analyses of the experimental results show that compared to the traditional double threshold average voltage method,the FPCC method reduces the number of long-distance retreats by 64%and improves the effective discharge time by 40%.

关键词： Micro-electrical discharge machining(micro-EDM) Electrode feed control Discharge pulse control Machining surface quality

Finite-Time Stabilization for Constrained Discrete-time Systems by Using Model Predictive Control

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

IEEE/CAA Journal of Automatica Sinica 2024年第7期11卷 1656-1666页

作者： Bing Zhu Xiaozhuoer yuan Li Dai Zhiwen qiang IEEE the Seventh Research Division Beihang UniversityBeijing 100191China the School of Automation Beijing Institute of TechnologyBeijing 100081China

In this paper, a model predictive control(MPC)framework is proposed for finite-time stabilization of linear and nonlinear discrete-time systems subject to state and control constraints. The proposed MPC framework guarantees the finite-time convergence property by assigning the control horizon equal to the dimension of the overall system, and only penalizing the terminal cost in the optimization, where the stage costs are not penalized explicitly. A terminal inequality constraint is added to guarantee the feasibility and stability of the closed-loop *** feasibility can be improved via augmentation. The finite-time convergence of the proposed MPC is proved theoretically,and is supported by simulation examples.

关键词： Constraints deadbeat control finite-time stabilization model predictive control(MPC)

An alternative approach to improve the compatibility of PCE in cement paste blend with coal gangue powder

在线全文

学校读者我要写书评

暂无评论

Waste Disposal and Sustainable Energy 2024年第1期6卷 139-150页

作者： Zonglin Xie Yuxuan Li Dahui Sun Yi Tian Jinyuan Hu qiang yuan Zheng chen School of Civil Engineering Central South UniversityChangshaChina China Railway NO.9 Group CO. LTDShenyangChina National Engineering Research Center for High-Speed Railway Construction Technology ChangshaChina Guangxi Key Laboratory of Disaster Prevention and Engineering Safety Guangxi UniversityNanningChina

Coal gangue(CG)is an environmental waste that faces an urgent demand for disposal in *** utilization of CG in construction materials has broad application prospects and gained increasing ***,the poor compatibility of polycarboxylate superplasticizer(PCE)with CG powder hinders its efficiency in a wide range of ***,this paper attempts to improve the compatibility of PCE with CG powder in cement paste based on the regulation of aggregation and the adsorption behavior of *** light scattering(DLS)and fluorescence spectroscopy tests were carried out to understand the improved *** results indicated that the addition of CG powder increases the ionic strengths of the cement liquid phase,which makes PCE tend to aggregate at a lower concentration compared with no CG powder ***(CH_(3)COO)_(2)Cu is beneficial for enhancing the workability of cement paste by reducing PCE aggregation while maintaining the compressive strength of cement ***,(CH_(3)COO)_(2)Cu extra addition can be regarded as an effective and sustainable way to improve the workability of cement paste with CG powder.

关键词： Coal gangue powder Polycarboxylate superplasticizer Compatibility Aggregation