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World Journal of Psychiatry 2024年第1期14卷 148-158页

作者： Qun Zhao Xing Wang Shu-Fan Li Peng Wang Xiang Wang Xin Xin Suo-Wang Yin Zhao-Song Yin Li-Juan Mao School of physical education Shanghai University of SportShanghai 200438China department of physical education Donghua UniversityShanghai 201620China

BACKGROUND The detection rate of depression among university students has been increasing in recent years,becoming one of the main psychological diseases that endangers their physical and mental *** to statistics,self-harm and suicide,for which there is no effective intervention,are the second leading causes of *** To explore the relationship between different elements and levels of physical activity and college students’depression-symptom-specific working memory *** Of 143 college students were analyzed using the Beck Depression Self-Rating Scale,the physical Activity Rating Scale,and the Working Memory *** There was a significant difference between college students with depressive symptoms and healthy college students in completing verbal and spatial working memory(SWM)tasks correctly(all Pphysical Activity Scale-3 scores were significantly and positively correlated with the correct rate of the verbal working memory task(r=0.166)and the correct rate of the SWM task(r=0.210)(all P0.05).CONCLUSION An increase in physical exercise among college students,particularly medium-and high-intensity exercise and exercise of 30 min or more,can improve the correct rate of completing working memory tasks.

关键词： physical activity Depression symptoms University students Working memory

Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese Physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 department of Physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

ChatGPT and exercise prescription:Human *** or human plus machine?

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Journal of Sport and Health Science 2024年第5期13卷 661-662页

作者： Timothy Gustavo Cavazzotto Diego Bessa Dantas Marcos Roberto Queiroga department of physical education Midwestern Parana State UniversityParana 85040-167Brazil Postgraduate Program in physical education UEM-UEL State University of LondrinaParana 86057-970Brazil

The power of artificial intelligence(AI)to create stories,music,art,and other creative projects has been demonstrated and criticized over recent decades in media,mainly because of the idea that AI will replace human *** recently,in November 2022,reactions to Chat Generative Pre-training Transformer(ChatGPT)release for public use reverberated in news and social media headlines,while its users exceeded100 million in just a few *** is a natural language processing program created by AI non-profit OpenAI Inc.

关键词： prescription replace Human

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

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Chinese Physics Letters 2024年第7期41卷 95-110页

作者：钟阳于宏宇杨吉辉郭星宇向红军龚新高 Key Laboratory of Computational physical Sciences(Ministry of education) Institute of Computational Physical SciencesState Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433China Shanghai Qi Zhi Institute Shanghai 200030China

While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations ***,leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure *** advancements,challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still *** these hurdles,this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials *** demonstrate its generality in predicting electronic structures across the whole periodic table,including complex multi-elemental systems,solid-state electrolytes,Moir´e twisted bilayer heterostructure,and metal-organic ***,we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets,identifying 3940 crystals with direct band gaps and 5109 crystals with flat *** offering a reliable efficient framework for computing electronic properties,this universal Hamiltonian model lays the groundwork for advancements in diverse fields,such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

关键词： Hamiltonian utilize twisted

Key factors to prioritize when preparing for the Olympic Games

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Journal of Sport and Health Science 2024年第6期13卷 719-721页

作者： George P.Nassis Gregoire P.Millet department of physical education College of EducationUnited Arab Emirates UniversityAl Ain 15551United Arab Emirates Institute of Sport Sciences University of LausanneLausanne 1015Switzerland

We need more research that will fulfill the needs of athletes and *** is a common statement,highly relevant nowadays only a few weeks before the commencement of the Paris 2024 Olympic *** fill this gap,we have identified 6 topics that we feel coaches and athletes would be interested in learning more to optimize their preparation for the *** topics are.

关键词： preparing statement interested

Oncogenic MORC2 in cancer development and beyond

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Genes & Diseases 2024年第2期11卷 861-873页

作者： Shan Zhang Ayao Guo Huan Wang Jia Liu Chenshuang Dong Junyi Ren Guiling Wang Key Laboratory of Cell biology Department of Cell BiologyMinistry of Public Health and Key Laboratory of Medical Cell BiologyMinistry of EducationChina Medical UniversityShenyangLiaoning 110122China department of Breast Surgery The First Affiliated Hospital of China Medical UniversityShenyangLiaoning 110001China

Microrchidia CW-type zinc finger 2(MORC2)is a member of the MORC superfamily of nuclear *** evidence has shown that MORC2 not only participates in gene transcription and chromatin remodeling but also plays a key in human disease and tumor development by regulating the expression of downstream oncogenes or tumor *** present review provides an updated overview of MORC2 in the aspect of cancer hallmark and therapeutic resistance and summarizes its upstream regulators and downstream target *** systematic review may provide a favorable theoretical basis for emerging players of MORC2 in tumor development and new insight into the potential clinical application of basic science discoveries in the future.

关键词： Cancer development Hallmarks of cancer MORC2 Therapeutic target Treatment resistance

Discovery of GluN2A subtype-selective N-methyl-d-aspartate(NMDA)receptor ligands

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Acta Pharmaceutica Sinica B 2024年第5期14卷 1987-2005页

作者： Liyang Jiang Na Liu Fabao Zhao Boshi Huang Dongwei Kang Peng Zhan Xinyong Liu department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China

The N-methyl-d-aspartate(NMDA)receptors,which belong to the ionotropic Glutamate receptors,constitute a family of ligand-gated ion *** the various subtypes of NMDA receptors,the GluN1/2A subtype plays a significant role in central nervous system(CNS)*** present article aims to provide a comprehensive review of ligands targeting GluN2A-containing NMDA receptors,encompassing negative allosteric modulators(NAMs),positive allosteric modulators(PAMs)and competitive ***,the ligands’structure–activity relationships(SARs)and the binding models of representative ligands are also discussed,providing valuable insights for the clinical rational design of effective drugs targeting CNS diseases.

关键词： NMDA receptors GluN2A subtype Subtype-selective ligands SARs Protein ligand interactions

Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions

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Chinese Journal of Chemical Engineering 2024年第1期65卷 276-285页

作者： Yin Wu Yan Sun department of Biochemical Engineering School of Chemical Engineering and Technology and Key Laboratory of Systems Bioengineering and Frontiers Science Center for Synthetic Biology(Ministry of Education)Tianjin UniversityTianjin 300350China

Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic ***,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA *** variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type *** spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic *** findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

关键词： Surface charge engineering Organic solvent resistance Molecular dynamics simulation Haloalkane dehalogenase

Inherently Chiral and Symmetrical Heteroatom-Doped Zigzag-Type Hydrocarbon Belts

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CCS Chemistry 2024年第5期6卷 1198-1210页

作者： Xue-Yuan Wang Xin-Yu Zhang Shuo Tong Qing-Hui Guo Mei-Ling Tan Cheng-Jun Li Mei-Xiang Wang Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical biology(Ministry of education) Department of ChemistryTsinghua UniversityBeijing 100084

hydrocarbon belts due to their potential applications in carbon *** contrast,heteroatomembedded zigzag hydrocarbon belts as advanced design strategies with fascinating structures and desirable,unique properties have remained largely unexplored,and inherently chiral ones are ***,we report the synthesis of a diversity of symmetric and highly enantiopure inherently chiral O-and N-doped zigzag-type hydrocarbon belts starting from strainless macrocycles based on fjord-stitching *** readily available pertriflated resorcin[6]arene underwent partial hydrolyses and intramolecular S_(N)Ar reactions to form a calix[3](9H-xanthene)derivative and a prochiral half-belt *** transformations of calix[3](9H-xanthene)into C_(3v)-symmetric molecular belts were achieved by closing the rest of the fjords with triple intramolecular S_(N)Ar reactions and Yamamoto homo coupling reactions,as well as palladiumcatalyzed intermolecular acridination reactions with primary *** prochiral half-belt underwent enantioselective desymmetrizative mono-acridination to afford an inherently chiral N,O_(4)-bridged pseudo-belt with an enantiomeric excess(ee)value of>99%under the catalysis of Pd(OAc)_(2)and(R)-*** closure reactions of the pseudo-belt produced diverse heteroatom-inlayed zigzag-type hydrocarbon belts of inherent ***,we showed the unique cavity structures of the belts and demonstrated interesting chiroptic properties of the inherently enantiopure chiral *** research opens the door for the exploration of novel and sophisticated symmetric and inherently chiral molecular nanobelt structures with outstanding physical and chemical properties,as well as potential applications.

关键词： zigzag-type molecular belt heterocycle chiroptical property fjord-stitching strategy resorcinarene

Indole-3-acetic acid,a potential therapeutic target in Alzheimer's disease

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Science Bulletin 2024年第2期69卷 146-147页

作者： Jinghong Li department of Chemistry Center for Bioanalytical ChemistryKey Laboratory of Bioorganic Phosphorus Chemistry and Chemical Biology(Ministry of Education)Tsinghua UniversityBeijing 100084China

Alzheimer's disease(AD)is a chronic and progressive neurodegenerative disease that is characterized by the presence of amyloid-β(Ap)plaques,hyperphosphorylated microtubule-associated tau protein(p-tau)neurofibrillary tangles and neuronal *** to recent data,AD is the most common global cause of dementia in the *** billions of dollars have been invested in research,there is still no effective drug for the treatment of AD;consequently,this disease imposes a huge burden on individuals,families,and healthcare systems[1,2].

关键词： Alzheimer tau degeneration