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TransDFL:Identification of Disordered Flexible Linkers in Proteins by Transfer Learning

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Genomics, Proteomics & Bioinformatics 2023年第2期21卷 359-369页

作者： Yihe Pang Bin Liu Schol of Computer science and Technology Bejing Institute of Technology Bejing 100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing 100081China

Disordered flexible linkers(DFLs)are the functional disordered regions in proteins,which are the sub-regions of intrinsically disordered regions(IDRs)and play important roles in connecting domains and maintaining inter-domain interactions.Trained with the limited available DFLs,the existing DFL predictors based on the machine learning techniques tend to predict the ordered residues as DFLs,leading to a high false positive rate(FPR)and low prediction accuracy.Previous studies have shown that DFLs are extremely flexible disordered regions,which are usually predicted as disordered residues with high confidence[P(D)>0.9]by an IDR predictor.Therefore,transferring an IDR predictor to an accurate DFL predictor is of great significance for understanding the functions of IDRs.In this study,we proposed a new predictor called TransDFL for identifying DFLs by transferring the RFPR-IDP predictor for IDR identification to the DFL prediction.The RFPR-IDP was pre-trained with IDR sequences to learn the general features between IDRs and DFLs,which is helpful to reduce the false positives in the ordered regions.RFPR-IDP was fine-tuned with the DFL sequences to capture the specific features of DFLs so as to be transferred into the TransDFL.Experimental results of two application scenarios(prediction of DFLs only in IDRs or prediction of DFLs in entire proteins)showed that TransDFL consistently outperformed other existing DFL predictors with higher accuracy.

关键词： Intrinsicallydisordered protein Disordered flexible linker Falsepositiverate Computational predictor Transferlearning

Identifying the crystal structure of T 1 precipitates in Al-Li-Cu alloys by ab initio calculations and HAADF-STEM imaging

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Journal of Materials science & Technology 2023年第2期133卷 41-57页

作者： Shuo Wang Xianghai Yang Junsheng Wang Chi Zhang Chengpeng Xue School of Materials science and Engineering Beijing Institute of TechnologyBeijing 100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing 100081China

Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic structure,herein,we have combined high-throughput first-principles calculations and CALPHAD,as well as aberration-corrected HAADF-STEM experiments.Employing the special quasi-random structure(SQS)and supercell approximation(SPA)methods to simulate the local disorder on Al-Cu sub-lattices,we find that none of the present models can satisfy the phase stability in Al-Li-Cu ternary system based on temperature-dependent convex hull analysis.Using the cluster expansion(CE)formulas,structural predic-tions derived from the five-frame models were performed.Subsequently,by introducing the vibrational contribution to the free energy at aging temperatures,we proposed a novel ground-state T 1 structure that maintains a coherent relationship with Al-matrix at theAl orientation.The underlying phase transition between the variants of T 1 precipitates was further discussed.By means of ab initio molecular dynamics(AIMD)simulations,we resolved the controversy regarding the number of atomic layers con-stituting the T 1 phase and acknowledged the existence of Al-Li corrugated layers.The root cause of this structural distortion is triggered by atomic forces and bondings.Our work can have an positive impact on the novel fourth generation of Al-Cu-Li alloy designs by engineering the T 1 strengthening phase.

关键词： Al-Cu-Li alloys T 1 precipitates Cluster expansion First-principle calculations ab initio molecular dynamics HAADF-STEM

Perspective on powder technology for all-solid-state batteries:How to pair sulfide electrolyte with high-voltage cathode

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Particuology 2024年第3期86卷 55-66页

作者： Jiangkui Hu Shijie Yang Yingying Pei Xilong Wang Yulong Liao Shuai Li Aolong Yue Jia-Qi Huang Hong Yuan School of Materials science&Engineering Beijing Institute of TechnologyBeijing100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing100081China

Sulfide solid electrolytes(SEs)have attracted ever-increasing attention due to their superior roomtemperature ionic conductivity(~10^(-2) S cm^(-1)).Additionally,the integration of sulfide SEs and highvoltage cathodes is promising to achieve higher energy density.However,the incompatible interfaces between sulfide SEs and high-voltage cathodes have been one of the key factors limiting their applications.Therefore,this review presents a critical summarization of the interfacial issues in all-solid-state lithium batteries based on sulfide SEs and high-voltage cathodes and proposes strategies to stabilize the electrolyte/cathode interfaces.Moreover,the future research direction of electrolyte/cathode interfaces and application prospects of powder technology in sulfide-based ASSLBs were also discussed.

关键词： Sulfide solid electrolytes High-voltage cathodes Electrode/electrolyte interfaces All-solid-state lithium batteries

Premature deposition of lithium polysulfide in lithium-sulfur batteries

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Journal of Energy Chemistry 2023年第7期82卷 507-512,I0011页

作者： Zi-Xian Chen Yu-Tong Zhang Chen-Xi Bi Meng Zhao Rui Zhang Bo-Quan Li Jia-Qi Huang School of Materials science and Engineering Beijing Institute of TechnologyBeijing 100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing 100081China

Lithium-sulfur(Li-S)batteries have attracted extensive attention due to ultrahigh theoretical energy density of 2600 Wh kg^(-1).Liquid-solid deposition from dissolved lithium polysulfides(LiPSs)to solid lithium sulfide(Li_(2)S)largely determines the actual battery performances.Herein,a premature liquidsolid deposition process of LiPSs is revealed at higher thermodynamic potential than Li_(2)S deposition in Li-S batteries.The premature solid deposit exhibits higher chemical state and hemispherical morphology in comparison with Li_(2)S,and the premature deposition process is slower in kinetics and higher in deposition dimension.Accordingly,a supersaturation deposition mechanism is proposed to rationalize the above findings based on thermodynamic simulation.This work demonstrates a unique premature liquid-solid deposition process of Li-S batteries.

关键词： Lithium-sulfur batteries Lithium polysulfides Liquid-solid deposition Supersaturation

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Designing current–strain-assisted superconductor–ferromagnet multi-bit memories

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Chinese Physics B 2022年第11期31卷 619-625页

作者： Hasnain Mehdi Jafri 王静施小明梁德山黄厚兵 School of Materials science&Engineering Beijing Institute of TechnologyBeijing 100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing 100081China

Current superconducting memory devices lack the basic quality of high memory density for practical memories,mainly due to the size limitations of superconducting quantum interference devices.Here,we propose a superconductor–ferromagnet bilayer device with strain-pulse-assisted multi-bit ladder-type memory,by using strain-engineered ferromagnet domain structure to control carrier concentration in the superconductor,which is simulated by coupled Landau–Lifshitz–Gilbert and Ginzburg–Landau equations.Current-and strain-pulses are observed to deterministically control the resistivity of superconductor for one and two-bit device arrangements.The average carrier concentration of superconductor is observed to have multiple metastable states that can be controllably switched using current-pulse and strain-pulse to determine multiple resistivity states.These findings confirm the eligibility of superconductor–ferromagnet bilayers to be used as ladder-type multibit memories and open a new way for further theoretical and experimental investigations of the cryogenic memories.

关键词： superconductor-ferromagnet bilayer cryogenic memories superconducting memories vortex memories

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Amorphous Ru nanoclusters onto Co‐doped 1D carbon nanocagesenables efficient hydrogen evolution catalysis

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Chinese Journal of Catalysis 2022年第1期43卷 110-116页

作者： Wenxiu Yang Weiyu Zhang Rui Liu Fan Lv Yuguang Chao Zichen Wang Shaojun Guo School of Materials science & Engineering Peking University Beijing 100871 China advanced research institute of multidisciplinary science Advanced Technology Research Institute (Jinan) Key Laboratory of Cluster Science School of Chemistry and Chemical Engineering Beijing Institute of Technology Beijing 100081 China

析氢反应是电解水产制氢的关键反应之一.在碱性条件下,由于催化剂表面与反应过程中产生的氧物种、氢物种与催化剂的吸附未处于最佳状态,析氢反应动力学往往比较缓慢,比在酸性条件下慢2–3个数量级.目前,铂基纳米催化剂被认为是最优的析... 详细信息

析氢反应是电解水产制氢的关键反应之一.在碱性条件下,由于催化剂表面与反应过程中产生的氧物种、氢物种与催化剂的吸附未处于最佳状态,析氢反应动力学往往比较缓慢,比在酸性条件下慢2–3个数量级.目前,铂基纳米催化剂被认为是最优的析氢催化剂,但因价格昂贵、稳定性较差,限制了其在电解水器件上的大规模应用.因此,设计一种价格较为低廉、活性高和稳定性好的碱性析氢催化剂尤为必要.钌作为铂族金属之一,其价格约为铂的三分之一,但其与氢的结合能却与铂类似.因此,钌基催化剂被认为是有望替代铂作为析氢催化剂.本文结合模板法、静电纺丝和碳化热解策略构筑了一种负载无定型钌纳米簇的原子级钴掺杂一维碳纳米笼催化剂,有效提升了碱性条件下析氢反应性能.该催化剂具有较高的比表面积,丰富的缺陷结构,原子级分散的金属Co掺杂以及无定型钌纳米簇结构,并在碱性条件下催化析氢反应时,表现出了低起始过电位,低Tafel斜率(62 mV dec–1)和高稳定性.X射线衍射(XRD)结果表明,该催化剂中钌和钴以无定型形式存在.选区电子衍射结果表明了无定型结构的存在,并且钌以纳米簇形式存在,其平均粒径为1.48 nm.X射线光电子能谱结果表明该催化剂含有较高的氮掺杂,拉曼光谱证明了其存在碳缺陷结构.进一步通过X射线近边吸收谱和扩展边精细结构谱研究了钌和钴的配位环境,结果发现,钌带轻微正电荷,并且存在Ru–Ru键;钴带正电荷,价态介于0与+2价之间,其主要与N配位.在1 mol/L氢氧化钾电解液中,该杂化催化剂的电催化活性明显高于没有钴掺杂的催化剂以及商业化铂/碳催化剂.在电流密度为10 mAcm–2时,过电位仅为40 mV,在过电位为100 mV时,该催化剂的质量催化活性达到了3.77 mAμgRu–1,远超商业化铂/碳(2.01 mAμgRu–1)和钌/碳(1.66 mAμgRu–1).该催化剂也表现出了优异的析氢催化稳定性, 5000圈循环后, 10 mAcm–2下的过电位仅增加了2 mV,在恒电流测试中, 10 h后电位仅下降了95 mV.

关键词：无定型钌纳米簇单原子富缺陷碳析氢反应电催化

Single image defogging via multi-exposure image fusion and detail enhancement

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Journal of Safety science and Resilience 2024年第1期5卷 37-46页

作者： Wenjing Mao Dezhi Zheng Minze Chen Juqiang Chen School of Information and Electronics Advanced Research Institute of Multidisciplinary ScienceBeijing Institute of TechnologyBeijing100081China Chinese Aeronautical Establishment Beijing100012China

Outdoor cameras play an important role in monitoring security and social governance.As a common weather phenomenon,haze can easily affect the quality of camera shooting,resulting in loss and distortion of image details.This paper proposes an improved multi-exposure image fusion defogging technique based on the artificial multi-exposure image fusion(AMEF)algorithm.First,the foggy image is adaptively exposed,and the fused image is subsequently obtained via multiple exposures.The fusion weight is determined by the saturation,contrast,and brightness.Finally,the image fused by a multi-scale Laplacian algorithm is enhanced with simple adaptive details to obtain a clearer defogging image.It is subjectively and objectively verified that this algorithm can obtain more image details and distinct picture colors without a priori information,effectively improving the defogging ability.

关键词： Image defogging Multi-scale fusion Laplacian pyramid Adaptive detail enhancement

Recent progress on BFT in the era of blockchains

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National science Review 2022年第10期9卷 58-59页

作者： Sisi Duan Haibin Zhang institute for advanced Study BNRist and National Financial Cryptography Research Center Tsinghua University research institute of multidisciplinary sciences and School of Cyberspace science and Technology Beijing Institute of Technology

Blockchains can be generally divided into permissionless blockchains (e.g.Bitcoin,Ethereum) and permissioned blockchains (e.g.Hyperledger Fabric,Diem).Byzantine fault tolerance (BFT),which can tolerate Byzantine failures and malicious attacks,has long been understood as a generic building block for critical infrastructures.Nowadays,BFT is known as the standard model for permissioned blockchains.Moreover,

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Seeing through Materials:X-Ray Imaging Using Computed Tomography

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Journal of Beijing institute of Technology 2023年第4期32卷 494-516页

作者： Yisheng Miao Chengpeng Xue Xuelong Wu Zhongyao Li Junsheng Wang School of Materials science and Engineering Beijing Institute of TechnologyBeijing 100081China advanced research institute of multidisciplinary science Beijing Institute of TechnologyBeijing 100081China

X-ray computed tomography(XCT)has recently emerged as a powerful tool for characterizing the evolution of microstructure during phase transformation in three dimensional(3D)such as dendritic solidification of alloys.This paper briefly reviews the recent advances in the in-situ observation of aluminium alloys,magnesium alloys and nickel-based superalloys during solidification using laboratory XCT and synchrotron X-ray sources.The focus is on the growth kinetics of dendrites,porosity and secondary phases.In addition,in-situ characterization during the loading and corrosion process is also discussed.

关键词： X-ray computed tomography(XCT) synchrotron dendrite porosity alloys

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