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Synthesis,Crystal Structure and Gas Adsorption Properties of Metal-organic Supercontainer Based 2,6-Naphthalenedicarboxylate Linker

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Chinese Journal of Structural Chemistry 2021年第3期40卷 311-316,272页

作者： SHENG tian-pu DAI Feng-Rong ZHENG Guo-Zong CHEN Zhong-Ning State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China

A new sulfonylcalixarene-based coordination container 1 was designed and synthesized from the self-assembly reaction of p-tert-butylsulfonylcalix[4]arene (TBSC),Co(II) ion,and 2,6-naphthalenedicarboxylic acid (NDC).It crystallizes in tetragonal system,space group I4/m with a=b=30.9119(19)A,c=43.565(3)A,V=41628(6)A^(3),D_(c)=0.731 g/cm^(3),M_(r)=9162.36,C_(384)H_(348)Co_(24)O_(126)S_(24),Z=2,F(000)=9384,μ=0.566 mm^(–1),the final GOOF=1.027,R=0.0987 and w R=0.2474 for 7240 observed reflections with I>2σ(I).Structural analyses indicate that 1 adopts an edge-directed octahedral geometry and consists of six TBSC-supported Co_(4) tetranuclear units locating on the vertices and twelve NDC bridging ligands occupying the *** new compound exhibits outstanding performance for the C_(2) hydrocarbons separation over CH_(4).

关键词： coordination container sulfonylcalixarene gas separation self-assembly

Maize-soybean relay cropping increases soybean yield synergistically by extending the post-anthesis leaf stay-green period and accelerating grain filling

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The Crop Journal 2023年第6期11卷 1921-1930页

作者： Yiling Li Ping Chen Zhidan Fu Kai Luo Ping Lin Chao Gao Shanshan Liu tian pu Taiwen Yong Wenyu Yang College of Agronomy Sichuan Agricultural University/Key Laboratory of Crop Ecophysiology and Farming System in SouthwestMinistry of Agriculture and Rural Affairs/Sichuan Engineering Research Center for Crop Strip Intercropping SystemChengdu 611130SichuanChina

Relay cropping of Poaceae and Fabaceae promotes high yield and land-use efficiency by allowing a double ***,it is difficult to increase yield synergistically because of the reduced photosynthetic abilities of legume leaves under the shade of *** photosynthetic capacity in relay cropping systems is associated with ecological niche differentiation and photosynthetic compensation after restoration of normal *** conducted a field experiment in southwest China in 2020–2021 to evaluate the effects of three cropping patterns:maize–soybean relay cropping(IMS),monoculture maize(MM),and monoculture soybean(SS),and N application levels:no N application(NN:0 kg N ha^(−1)),reduced N(RN:180 kg N ha^(−1)),and conventional N(CN:240 kg N ha^(−1)).Compared to monocropping,relay cropping increased the stay-green traits of maize and soybean by 13%and 89%,*** cropping prolonged the leaf stay-green duration in the maize and soybean lag phase by almost 4 and 8 days,*** cropping maize(IM)increased the leaf area index(LAI)by 79.4%to 88.5%under NN and 55.5%to 148%under *** cropping soybean(IS)increased the LAI from 115%to 437%at days 40 to 50 after *** increased yield by 65.6%.IS increased yield by 9.7%.HI and system yield were at their highest values under *** the relay cropping system,reduced N application extended green leaf duration,increased photosynthesis inside the canopy at multiple levels,ultimately increases soybean yield synergistically.

关键词： Leaf stay-green Nitrogen reduction Maize-soybean relay cropping Yield

Edims: an event-driven internal memory synchronized readout prototype ASIC chip developed for HFRS-TPC

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Nuclear Science and Techniques 2023年第12期34卷 177-189页

作者： Ming‑Yu Yang Yi Qian tian‑Lei pu Wei‑Jian Lu Zhi‑Kun Sun Hong‑Yun Zhao Jia‑Rui Zhang Zheng‑Qiang Liu Institute of Modern Physics Chinese Academy of SciencesLanzhou 730000China Joint Department for Nuclear Physics Lanzhou University and Institute of Modern PhysicsCASLanzhou 730000China School of Nuclear Science and Technology Lanzhou UniversityLanzhou 730000China School of Nuclear Science and Technology University of Chinese Academy of SciencesBeijing 100049China Advanced Energy Science and Technology Guangdong LaboratoryHuizhou 516000China

HFRS(HIAF FRagment Separator) will be the radioactive secondary beam separation line on High-Intensity heavy-ion Accelerator Facility(HIAF) in China. Several TPC detectors, with high count rates, are planned for particle identification and beam monitoring at HFRS. This paper presents an event-driven internal memory and synchronous readout(EDIMS)prototype ASIC chip. The aim is to provide HFRS-TPC with high-precision time and charge measurements with high count rates and a large dynamic range. The first prototype EDIMS chip integrated 16 channels and is fabricated using a 0.18-μm CMOS process. Each channel consists of a charge-sensitive amplifier, fast shaper, slow shaper, peak detect-and-hold circuit, discriminator with time-walk compensation, analog memory, and FIFO. The token ring is used for clock-synchronous readout. The chip is taped and tested.

关键词： GEM-TPC HFRS Readout ASIC Self-trigger Timestamp TWC PDH SCA Token ring

Coordinated responses of leaf and nodule traits contribute to the accumulation of N in relay intercropped soybean

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Journal of Integrative Agriculture 2024年第6期23卷 1910-1928页

作者： Ping Chen Qing Du Benchuan Zheng Huan Yang Zhidan Fu Kai Luo Ping Lin Yilin Li tian pu Taiwen Yong Wenyu Yang College of Agronomy Sichuan Agricultural University/Sichuan Engineering Research Center for Crop Strip Intercropping System/Key Laboratory of Crop Ecophysiology and Farming System in SouthwestMinistry of Agriculture and Rural AffairsChengdu 611130China Crop Research Institute Sichuan Academy of Agricultural SciencesChengdu 610066China

Maize(Zea mays L.)-soybean(Glycine max ***.)relay intercropping provides a way to enhance land ***,the late-planted soybean suffers from shading by the *** maize harvest,how the recovery growth influences the leaf and nodule traits remains unclear.A three-year field experiment was conducted to evaluate the effects of genotypes,i.e.,supernodulating(nts1007),Nandou 12(ND12),and Guixia 3(GX3),and crop configurations,i.e.,the interspecific row spacing of 45(I45),60(I60),75 cm(I75),and sole soybean(SS),on soybean recovery growth and N *** results showed that intercropping reduced the soybean total leaf area(LA)by reducing both the leaf number(LN)and unit leaflet area(LUA),and it reduced the nodule dry weight(NW)by reducing both the nodule number(NN)and nodule diameter(ND)compared with the *** correlation and principal component analysis(PCA)indicated a co-variability of the leaf and nodule traits in response to the genotype and crop configuration *** the recovery growth stages,the compensatory growth promoted soybean growth to reduce the gaps of leaf and nodule traits between intercropping and *** relative growth rates of ureide(RGR_U)and nitrogen(RGR_N)accumulation were higher in intercropping than in *** achieved more significant sucrose and starch contents compared with ***12 and GX3 showed more robust compensatory growth than nts1007 in *** the recovery growth of relay intercropping soybean improved biomass and nitrogen accumulation,ND12 gained a more significant partial land equivalent ratio(pLER)than *** I60 treatment achieved more robust compensation effects on biomass and N accumulation than the other ***,I60 showed a higher nodule sucrose content and greater shoot ureide and N accumulation than ***,intercropping ND12 with maize using an interspecific row spacing of 60 cm was optimal for both yield advantage and N accumulation.

关键词： relay intercropping genotype crop configuration symbiotic nitrogen fixation soybean nodule

The effect of cofactor and substrate on the thermal stability of sulfotransferases: a molecular dynamics simulation study

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The effect of cofactor and substrate on the thermal stabilit...

Long-range nonlinear correlations in protein

中国化学会第十二届全国量子化学会议

作者： Li Zhao pu tian School of Life Sciences Jilin University

Human cytosolic sulfotransferases（h SULTs）are important phase Ⅱ metabolic enzymes[1-3].They catalyze transfer of the sulfuryl-group（-SO3）from 3’-phosphoadenosine 5’-phosphosulfate（PAPS）to the hydroxyl or primary amine moieties of a large number of endogenous and xenobiotic *** selectivity and specificity of binding and activity within the sulfortransferases family could be detected by thermal denaturation assays[4],which have been made more and more suitable for high throughput screening based on recent technical advances[5].Here molecular dynamics simulations were used to explore the effect of the cofactor（PAPS）and substrate（LCA）on the thermal stability of the *** was found that the apo-enzyme unfolded fastest upon *** holo-enzyme with bound substrate LCA unfolded *** thermo-denaturation order is consistent with that observed in *** it was found that the cofactor and substrate will pronouncedly increase the thermal stability of the active pocket regions that interact directly with the *** addition,cofactor and substrate show noticeable synergy effect on the thermal stability of the enzyme.

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Long-range nonlinear correlations in protein

Precise Assembly and Supramolecular Catalysis of Tetragonal-and Trigonal-Elongated Octahedral Coordination Containers

第五届中国结构生物学学术讨论会

作者： Shiyang Long pu tian School of Life Science

Allosteric interactions are ubiquitous in proteins. How signals are transmitted over long distances within a protein or across different protein molecules has been a conundrum for along time. Limited network analysis are based on static structures, and dynamical analysis of molecular dynamics simulation trajectories are limited to linear correlations. We found that long-range non-linear correlations exist in many proteins. These correlations, in addition to being candidates for transmission of signals over long distances, provide rich additional possibilities for allosteric manipulation of protein molecular systems. We hope our findings stimulate interests in both theoretical and experimental community in utility of this feature for more effective probing and manipulation of proteins, especially functionally important complexes.

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CCS Chemistry 2022年第3期4卷 1098-1107页

作者： tian-pu Sheng Can He Zhenqiang Wang Guo-Zong Zheng Feng-Rong Dai Zhong-Ning Chen State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhouFujian 350002 University of Chinese Academy of Sciences Beijing 100049 Churchill-Haines Laboratories Department of ChemistryCenter for Fluorinated Functional MaterialsUniversity of South DakotaVermillionSD 57069-2390

The construction of distorted or irregular coordination polyhedrons with specific shapes and functionalities is highly ***,we demonstrate a viable strategy for attaining a severely distorted octahedral coordination container through precise geometrical manipulation of its nanocavity along the C_(3) or C4 axis to turn on its supramolecular *** constructed a tetragonal-elongated octahedral coordination container utilizing sulfonylcalix[4]arene-capped Co4 units as six vertexes and tetragonalelongated from single-arm lengthened 5-[(4-carboxybenzyl)amino]isophthalate(L)as eight triangular *** the concomitant introduction of C_(3)-symmetry cyclohexane-1,3,5-tricarboxylate as a secondary linker to construct two equilateral triangular base surfaces and L to build six isosceles triangular side planes,trigonal antiprismatic architecture(trigonal-elongated octahedron)was *** elongated octahedral containers exhibited distinctly higher binding capacity and stronger binding affinity toward reaction substrates than that of regular octahedral containers;thus,promoting geometry-dependent catalytic *** geometrical manipulation strategy provides a viable approach for the convenient design of metal–organic materials with specific functionalities.

关键词： coordination containers host-guest interaction supramolecular catalysis acid-base dual catalysis Knoevenagel condensation elongated coordination octahedron

分子体系自由能地貌图的变分分析及AI算法实现

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物理学报 2024年第6期73卷 82-94页

作者：杜泊船田圃吉林大学生命科学学院长春130012 吉林大学人工智能学院长春130012

精确描述复杂分子体系的自由能地貌图是理解和操控其行为,并进一步实现分子设计制造工业化的重要基础.刻画高维空间自由能地貌图的主要挑战是其往往在不同时空间尺度上具有多个层次,每个层次都可能有不止一个亚稳态被相应的自由能垒分开... 详细信息

精确描述复杂分子体系的自由能地貌图是理解和操控其行为,并进一步实现分子设计制造工业化的重要基础.刻画高维空间自由能地貌图的主要挑战是其往往在不同时空间尺度上具有多个层次,每个层次都可能有不止一个亚稳态被相应的自由能垒分开,且跨越路径有可能不止一条.另外很多体系涉及非线性行为,这使得理论解析和直接使用分子模拟都有很大困难.针对这些挑战,多年来研究者们发展了多种多样的增强采样方法,但往往需要很多经验选择和操作,从而一方面使得研究进程较为缓慢,另一方面也让误差控制成为困难.变分虽然在物理、统计和工程中已经被广泛应用并取得巨大成功,但在复杂分子体系中的应用却随着神经网络的发展刚刚开始.本文将对这些探索性工作的主要方向、进展和局限进行简要总结,也对将来的可能发展给出展望,希望能够激发更多对基于变分的分子体系自由能地貌图人工智能算法的关注和努力,促进大分子药物、分子生物机器等实践应用的发展.

关键词：变分神经网络复杂分子体系自由能地貌图

Nomogram based on inflammation-related markers for predicting survival of patients undergoing hepatectomy for hepatocellular carcinoma

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World Journal of Clinical Cases 2021年第36期9卷 11193-11207页

作者： tian pu Zi-Han Li Dong Jiang Jiang-Ming Chen Qi Guo Ming Cai Zi-Xiang Chen Kun Xie Yi-Jun Zhao Fu-Bao Liu Department of General Surgery The First Affiliated Hospital of Anhui Medical UniversityHefei 230022Anhui ProvinceChina Department of General Surgery The First Affiliated Hospital of University of Science and Technology of ChinaHefei 230022Anhui ProvinceChina

BACKGROUND Previous nomograms for hepatocellular carcinoma(HCC)did not include the neutrophil-to-lymphocyte ratio(NLR)or platelet-to-lymphocyte ratio(PLR).This study aimed to establish an effective nomogram capable of estimating the association between preoperative inflammatory factors and overall survival(OS)of HCC patients after *** To analyse the factors affecting the prognosis of HCC and establish a *** A total of 626 HCC patients(410 training set patients from the First Affiliated Hospital of Anhui Medical University and 216 validation set patients from the First Affiliated Hospital of University of Science and Technology of China)underwent hepatectomy from January 2014 to December 2017 and were followed up every 3–6 *** nomogram was based on OS-related independent risk factors identified by Cox regression *** C-index,calibration curve,and area under the curve(AUC)were used to evaluate the nomogram’s *** The 1-,2-and 3-year OS rates were 79.0%,68.0%and 45.4%in the training cohort(median OS=34 mo)and 92.1%,73.9%and 51.2%in the validation cohort(median OS=38 mo).Higherα-fetoprotein[hazard ratio(HR)=1.812,95%confidence interval(CI):1.343–2.444],NLR(HR=2.480,95%CI:1.856–3.312)and PLR(HR=1.974,95%CI:1.490–2.616),tumour size≥5 cm(HR=1.323,95%CI:1.002–1.747),and poor differentiation(HR=3.207,95%CI:1.944–5.290)were significantly associated with shortened *** developed nomogram integrating these variables showed good reliability in both the training(C-index=0.71)and validation cohorts(C-index=0.75).For predicting 1-,2-and 3-year OS,the nomogram had AUCs of 0.781,0.743 and 0.706 in the training cohort and 0.789,0.815 and 0.813 in the validation *** nomogram was more accurate in predicting prognosis than the AJCC TNM staging *** The prognostic nomogram combining pathological characteristics and inflammation indicators could provide a more accurate individualized risk estimate for the OS of HCC patie

关键词： Liver malignancy Nomogram Overall survival Neutrophil-to-lymphocyte ratio Platelet-to-lymphocyte ratio