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Acta Pharmaceutica Sinica B 2021年第3期11卷 795-809页

作者： Fanxun Zeng shiliang li Guantian Yang Yating Luo Tiantian Qi Yingfan liang Tingyuan Yang Letian Zhang Rui Wang lili Zhu Honglin li Xiaoyong Xu Shanghai Key Laboratory of Chemical Biology School of PharmacyEast China University of Science&TechnologyShanghai 200237China Shanghai Key Laboratory of New Drug Design State Key Laboratory of Bioreactor EngineeringSchool of PharmacyEast China University of Science&TechnologyShanghai 200237China

Human dihydroorotate dehydrogenase(DHODH) is a viable target for the development of therapeutics to treat cancer and immunological diseases, such as rheumatoid arthritis(RA), psoriasis and multiple sclerosis(MS). Herein, a series of acrylamide-based novel DHODH inhibitors as potential RA treatment agents were designed and synthesized. 2-Acrylamidobenzoic acid analog 11 was identified as the lead compound for structureeactivity relationship(SAR) studies. The replacement of the phenyl group with naphthyl moieties improved inhibitory activity significantly to double-digit nanomolar *** structure optimization revealed that an acrylamide with small hydrophobic groups(Me, Cl or Br)at the 2-position was preferred. Moreover, adding a fluoro atom at the 5-position of the benzoic acid enhanced the potency. The optimization efforts led to potent compounds 42 and 53-55 with IC50 values of 41, 44, 32, and 42 nmol/L, respectively. The most potent compound 54 also displayed favorable pharmacokinetic(PK) profiles and encouraging in vivo anti-arthritic effects in a dose-dependent manner.

关键词： DHODH De novo pyrimidine biosynthesis DHODH inhibitors Acrylamide derivatives Rheumatoid arthritis

Exploration on learning molecular docking with deep learning models

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Quantitative Biology 2023年第3期11卷 320-331页

作者： Qin Xie Wei Ma Jianhang Zhang shiliang li Xiaobing Deng Youjun Xu Weilin Zhang Infinite Intelligence Pharma Beijing 100083China Shanghai Key Laboratory of New Drug Design State Key Laboratory of Bioreactor EngineeringSchool of PharmacyEast China University of Science and TechnologyShanghai 200237China College of Chemistry and Molecular Engineering Peking UniversityBeijing 100871China

Background:Molecular docking-based virtual screening(VS)aims to choose ligands with potential pharmacological activities from millions or even billions of *** process could significantly cut down the number of compounds that need to be experimentally ***,during the docking calculation,many molecules have low affinity for a particular protein target,which waste a lot of computational ***:We implemented a fast and practical molecular screening approach called DL-DockVS(deep learning dock virtual screening)by using deep learning models(regression and classification models)to learn the outcomes of pipelined docking programs ***:In this study,we showed that this approach could successfully weed out compounds with poor docking scores while keeping compounds with potentially high docking scores against 10 DUD-E protein targets.A self-built dataset of about 1.9 million molecules was used to further verify DL-DockVS,yielding good results in terms of recall rate,active compounds enrichment factor and runtime ***:We comprehensively evaluate the practicality and effectiveness of DL-DockVS against 10 protein *** to the improvements of runtime and maintained success rate,it would be a useful and promising approach to screen ultra-large compound libraries in the age of big *** is also very convenient for researchers to make a well-trained model of one specific target for predicting other chemical libraries and high docking-score molecules without docking computation again.

关键词： molecular docking ultra-large virtual screening deep learning

Anisotropic magnetoelastic response in the magnetic Weyl semimetal Co_(3)Sn_(2)S_(2)

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Science China(Physics,Mechanics & Astronomy) 2021年第5期64卷 82-90页

作者： Chang liu ChangJiang Yi XingYu Wang JianLei Shen Tao Xie lin Yang Tom Fenne Uwe Stuhr shiliang li HongMing Weng YouGuo Shi EnKe liu HuiQian Luo Beijing National Laboratory for Condensed Matter Physics Institute of PhysiesChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBejing 100190China Laboratory for Neutron Scattering and Imaging Paul Scherrer InstituteVlligen CH-5232Switzerland Songshan Lake Materials Laboratory Dongguan 523808China SCAS Centre for Excelence in Topological Quantum Computation Bejing 100190China Physical Science Laboratory Huairou National Comprehensive Science CenterBeijing 101400China

Co_(3)Sn_(2)S_(2) is a recently identified magnetic Weyl semimetal in Shandite compounds. Upon cooling, Co_(3)Sn_(2)S_(2) undergoes a ferromagnetic transition with c-axis polarized moments(0.3 μ_(B)/Co) around T_(C)= 175 K, followed by another magnetic anomaly around T_(A)≈ 140 K. A large intrinsic anomalous Hall effect is observed in the magnetic state below TC with a maximum of anomalous Hall angle near T_(A). Here, we report an elastic neutron scattering on the crystalline lattice of Co_(3)Sn_(2)S_(2) in a magnetic field up to 10 T. A strongly anisotropic magnetoelastic response is observed, while only a slight enhancement of the Bragg peaks is observed when B//c. The in-plane magnetic field(B//ab) dramatically suppresses the Bragg peak intensity probably by tilting the moments and lattice toward the external field direction. The in-plane magnetoelastic response commences from T_(C), and as it is further strengthened below T_(A), it becomes nonmonotonic against the field between T_(A) and T_(C) because of the competition from another in-plane magnetic order. These results suggest that a magnetic field can be employed to tune the Co_(3)Sn_(2)S_(2) lattice and its related topological states.

关键词： Weyl semimetal magneto-elastic coupling topological materials elastic neutron scattering ferromagnetism

Excess-iron driven spin glass phase in Fe_(1+y)Te_(1-x)S_(ex)

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Chinese Physics B 2021年第8期30卷 169-175页

作者： Long Tian Panpan liu Tao Hong Tilo Seydel Xingye Lu Huiqian Luo shiliang li Pengcheng Dai Center for Advanced Quantum Studies and Department of Physics Beijing Normal UniversityBeijing 100875China Neutron Scattering Division Oak Ridge National LaboratoryOak RidgeTN 37831USA Institut Max von Laue-Paul Langevin(ILL) 71 Avenue des MartyrsCS 2015638042 Grenoble Cedex 9France Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Department of Physics and Astronomy Rice UniversityHoustonTX 77005USA

The iron-chalcogenide superconductor FeTe_(1-x)Se_(x) displays a variety of exotic features distinct from iron *** much effort has been devoted to understanding the interplay between magnetism and superconductivity near x=0.5,the existence of a spin glass phase with short-range magnetic order in the doping range(x~0.1-0.3)has rarely been ***,we use DC/AC magnetization and(quasi)elastic neutron scattering to confirm the spin-glass nature of the short-range magnetic order in a Fe_(1.07)Te_(0.8)Se_(0.2) *** AC-frequency dependent spin-freezing temperature T_(f) generates a frequency sensitivityΔT_(f)(ω)/[T_(f)(ω)Δlog_(10)ω]≈0.028 and the description of the critical slowing down withτ=τ0(T_(f)/T_(SG-1))^(-zv) gives T_(SG)≈22 K and zv≈10,comparable to that of a classical spin-glass *** have also extended the frequency-dependent T_(f) to the smaller time scale using energy-resolution-dependent neutron diffraction measurements,in which the T_(N) of the short-range magnetic order increases systematically with increasing energy *** removing the excess iron through annealing in oxygen,the spin-freezing behavior disappears,and bulk superconductivity is ***,the excess Fe is the driving force for the formation of the spin-glass phase detrimental to bulk superconductivity.

关键词： iron chalcogenides spin glass neutron scattering

Evidence for charge and spin density waves in single crystals of La_(3)Ni_(2)O_(7) and La_(3)Ni_(2)O_(6)

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Science China(Physics,Mechanics & Astronomy) 2023年第1期66卷 164-170页

作者： Zengjia liu Hualei Sun Mengwu Huo Xiaoyan Ma Yi Ji Enkui Yi lisi li Hui liu Jia Yu Ziyou Zhang Zhiqiang Chen Feixiang liang Hongliang Dong Hanjie Guo Dingyong Zhong Bing Shen shiliang li Meng Wang Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and DevicesSchool of PhysicsSun Yat-sen UniversityGuangzhou 510275China Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Center for High Pressure Science and Technology Advanced Research Shanghai 201203China Songshan Lake Materials Laboratory Dongguan 523808China

Charge and spin orders are intimately related to superconductivity in copper oxide *** of the competing orders in various nickel oxide compounds is crucial,given the fact that superconductivity has been discovered in Nd_(0.8)Sr_(0.2)NiO_(2)***,we report structural,electronic transport,magnetic,and thermodynamic characterizations of single crystals of La_(3)Ni_(2)O_(7)and La_(3)Ni_(2)O_(6).La_(3)Ni_(2)O_(7)is metallic with mixed Ni^(2+)and Ni^(3+)valent *** measurements yield two transition-like kinks at~110 and 153 *** kink at 153 K is further revealed from magnetization and specific heat measurements,indicative of the formation of charge and spin density ***_(3)Ni_(2)O_(6)single crystals obtained from the topochemical reduction of La_(3)Ni_(2)O_(7)are insulating and show an anomaly at~176 K on magnetic *** transition-like behaviors of La_(3)Ni_(2)O_(7)and La_(3)Ni_(2)O_(6)are analogous to those observed in La_(4)Ni_(3)O_(10) and La_(4)Ni_(3)O_(8),suggesting that charge and spin density waves are a common feature in the ternary La-Ni-O system with mixed-valent states of nickel.

关键词： charge-density-wave systems spin-density waves mixed-valence solids superlattices crystal growth

Spin excitations and spin wave gap in the ferromagnetic Weyl semimetal Co3Sn2S2

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Science China(Physics,Mechanics & Astronomy) 2021年第1期64卷 3-9页

作者： Chang liu JianLei Shen JiaCheng Gao ChangJiang Yi Di liu Tao Xie lin Yang Sergey Danilkin GuoChu Deng WenHong Wang shiliang li YouGuo Shi HongMing Weng EnKe liu HuiQian Luo Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing100190China Australian Centre for Neutron Scattering Australian Nuclear Science and Technology OrganizationLucas HeightsNSW2234Australia Songshan Lake Materials Laboratory Dongguan523808China Physical Science Laboratory Huairou National Comprehensive Science CenterBeijing101407China

We report a comprehensive neutron scattering study on the spin excitations in the magnetic Weyl semimetal Co3Sn2S2 with a quasi-two-dimensional *** in-plane and out-of-plane dispersions of the spin waves were revealed in the ferromagnetic ***,dispersive but damped spin excitations were found in the paramagnetic *** effective exchange interactions were estimated using a semi-classical Heisenberg model to consistently reproduce the experimental TCand spin ***,a full spin wave gap below Eg=2.3 meV was observed at T=4 *** value was considerably larger than the estimated magnetic anisotropy energy(~0.6 meV),and its temperature dependence indicated a significant contribution from the Weyl *** results suggest that Co3Sn2S2 is a three-dimensional correlated system with a large spin stiffness,and the low-energy spin dynamics can interplay with the topological electron states.

关键词： magnetic Weyl semimetal topological materials spin excitations neutron scattering

Focused-ion-beam assisted technique for achieving high pressure by uniaxial-pressure devices

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Chinese Physics B 2023年第4期32卷 622-626页

作者：刘迪王兴玉李泽众马肖燕李世亮 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China

Uniaxial pressure or strain can introduce a symmetry-breaking distortion on the lattice and may alter the ground states of a material. Compared to hydrostatic pressure, a unique feature of the uniaxial-pressure measurements is that a tensile force can be applied and thus a “negative” pressure can be achieved. In doing so, both ends of the sample are usually glued on the frame of the uniaxial-pressure device. The maximum force that can be applied onto the sample is sometimes limited by the shear strength of the glue, the quality of the interface between the sample and the glue, etc. Here we use focused ion beam to reduce the width of the middle part of the sample, which can significantly increase the effective pressure applied on the sample. By applying this technique to a home-made piezobender-based uniaxial-pressure device, we can easily increase the effective pressure by one or two orders of magnitude as shown by the change of the superconducting transition temperature of an iron-based superconductor. Our method thus provides a possible way to increase the upper limit of the pressure for the uniaxial-pressure devices.

关键词： uniaxial pressure iron-based superconductors focused-ion-beam

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单轴压强技术在超导研究中的应用

中国科学：物理学、力学、天文学 2021年第4期51卷 184-200页

作者：李世亮中国科学院物理研究所北京凝聚态物理国家研究中心北京100190 中国科学院大学物理科学学院北京100049 松山湖材料实验室东莞523808

近年来,随着相关技术的快速发展,单轴应变或单轴压强技术在研究非常规超导体中被广泛地应用.在单轴压强或单轴应变研究中,样品沿着某个晶轴的方向发生应变,其物理性质也会发生相应的改变.通过研究这种改变,就可能获得超导或其他序的重... 详细信息

近年来,随着相关技术的快速发展,单轴应变或单轴压强技术在研究非常规超导体中被广泛地应用.在单轴压强或单轴应变研究中,样品沿着某个晶轴的方向发生应变,其物理性质也会发生相应的改变.通过研究这种改变,就可能获得超导或其他序的重要信息.和静水压相比,单轴压强对物理性质的改变主要和对称性有关,这使得单轴压强和单轴应变的研究特别适用于与对称性相关联的物理性质,例如,与旋转对称性相关的电子向列相.更重要的是,单轴压强技术也能够用于超导电性性质的研究.本文将介绍常用的单轴压强和单轴应变装置和技术,并介绍其在铁基超导体和其他超导体中的一些典型应用.表明单轴压强和单轴应变技术在研究电子向列相、超导序参量和其他一些竞争序方面具有独特的优势,并将随着相关技术的发展在超导及其他强关联电子体系研究中发挥更重要的作用.

关键词：单轴压强铁基超导体非常规超导体

From Claringbullite to a New Spin liquid Candidate Cu_3Zn(OH)_6FCl

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Chinese Physics Letters 2019年第1期36卷 70-74页

作者： Zili Feng Wei Yi Kejia Zhu Yuan Wei Shanshan Miao Jie Ma Jianlin Luo shiliang li Zi Yang Meng Youguo Shi Beijing National Laboratory of Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences School of Physical Sciences University of Chinese Academy of Sciences Nano Electronics Device Materials group National Institute for Materials Science (NIMS) Key Laboratory of Artificial Structures and Quantum Control School of Physics and Astronomy Shanghai Jiao Tong University Collaborative Innovation Center of Advanced Microstructures Collaborative Innovation Center of Quantum Matter CAS Center of Excellence in Topological Quantum Computation and School of Physical Sciences University of Chinese Academy of Sciences Songshan Lake Materials Laboratory

The search for quantum spin liquid(QSL) materials has attracted significant attention in the field of condensed matter physics in recent years, however so far only a handful of them are considered as candidates hosting QSL ground state. Owning to their geometrically frustrated structures, Kagome materials are ideal systems to realize QSL. We synthesize the kagome structured material claringbullite(Cu_4(OH)_6FCl) and then replace inter-layer Cu with Zn to form Cu_3Zn(OH)_6FCl. Comprehensive measurements reveal that doping Zn^(2+) ions transforms magnetically ordered Cu_4(OH)_6FCl into a non-magnetic QSL candidate Cu_3Zn(OH)_6FCl. Therefore,the successful syntheses of Cu_4(OH)_6FCl and Cu_3Zn(OH)_6FCl provide not only a new platform for the study of QSL but also a novel pathway of investigating the transition between QSL and magnetically ordered systems.

关键词： Clarinbrey stone Cu3Zn(OH)6FCl QSL

Nonlocal Effects of Low-Energy Excitations in Quantum-Spin-liquid Candidate Cu_(3)Zn(OH)_(6)FBr

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Chinese Physics Letters 2021年第9期38卷 96-100页

作者： Yuan Wei Xiaoyan Ma Zili Feng Yongchao Zhang Lu Zhang Huaixin Yang Yang Qi Zi Yang Meng Yan-Cheng Wang Youguo Shi shiliang li Beijing National Laboratory for Condensed Matter Physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China Institute for Solid State Physics University of TokyoKashiwa 277-8581Japan Yangtze River Delta Physics Research Center Co. Ltd.Liyang 213300China State Key Laboratory of Surface Physics Department of PhysicsFudan UniversityShanghai 200433China Department of Physics and HKU-UCAS Joint Institute of Theoretical and Computational Physics The University of Hong KongPokfulam RoadHong KongChina School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116China Songshan Lake Materials Laboratory Dongguan 523808China

We systematically study the low-temperature specific heats for the two-dimensional kagome antiferromagnet,Cu_(3)Zn(OH)_(6)*** specific heat exhibits a T1.7 dependence at low temperatures and a shoulder-like feature above *** construct a microscopic lattice model of Z_(2) quantum spin liquid and perform large-scale quantum Monte Carlo simulations to show that the above behaviors come from the contributions from gapped anyons and magnetic ***,we find the entropy associated with the shoulder decreases quickly with grain size d,although the system is paramagnetic to the lowest *** this can be simply explained by a core-shell picture in that the contribution from the interior state disappears near the surface,the 5.9-nm shell width precludes any trivial *** a large length scale signifies the coherence length of the nonlocality of the quantum entangled excitations in quantum spin liquid candidate,similar to Pippard’s coherence length in *** approach therefore offers a new experimental probe of the intangible quantum state of matter with topological order.

关键词： temperature quantum trivial