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Green chemical Engineering 2024年第4期5卷 409-417页

作者： Yu Chen Zhiwu Yu MOE Key Laboratory of Bioorganic Phosphorous Chemistry and chemical {1. Department of ChemistryTsinghua University

Green solvents such as water and ionic liquids(ILs) are pillars of the great mansion of green chemistry and green processing. Initially proposed as a new family of ILs,deep eutectic solvents(DESs) have received fast development in the past two decades. In this contribution,DESs are reviewed critically and the concept is extended to lowmelting mixture solvents(Lo MMSs),which cover all kinds of materials including ionic compounds,molecular compounds,and metals. Six classes of Lo MMSs are proposed as the new classification system and examples are given. Finally,several thermodynamic issues concerning Lo MMSs are discussed. Two new concepts,robustness of Lo MMSs and high-entropy Lo MMSs,are proposed.

关键词： Green solvents Deep eutectic solvents Low transition temperature mixture solvents Phase diagram EGaIn

Nphos:Database and Predictor of Protein N-phosphorylation

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Genomics, Proteomics & Bioinformatics 2024年第3期22卷 139-151页

作者： Ming-Xiao Zhao Ruo-Fan Ding Qiang Chen Junhua Meng Fulai Li Songsen Fu Biling Huang Yan Liu Zhi-Liang Ji Yufen Zhao Institute of Drug Discovery Technology Ningbo UniversityNingbo 315211China department of {1. biology Key Laboratory for Chemical Biology of Fujian ProvinceCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China State Key Laboratory of Cellular Stress biology School of Life SciencesFaculty of Medicine and Life SciencesXiamen UniversityXiamen 361102China Zhejiang Key Laboratory of Pathophysiology Department of Biochemistry and Molecular BiologyHealth Science CenterNingbo UniversityNingbo 315211China BGI Genomics BGI-ShenzhenShenzhen 518083China Key Laboratory of Bioorganic Phosphorus Chemistry&chemical {1. Department of ChemistryTsinghua UniversityBeijing 100084China

Protein N-phosphorylation is widely present in nature and participates in various biological ***,current knowledge on N-phosphorylation is extremely limited compared to that on *** this study,we collected 1.,71. experimentally verified N-phosphosites of 7344 proteins from 39 species and subsequently constructed the database Nphos to share up-to-date information on protein *** these substantial data,we characterized the sequential and structural features of protein ***,after comparing hundreds of learning models,we chose and optimized gradient boosting decision tree(GBDT)models to predict three types of human N-phosphorylation,achieving mean area under the receiver operating characteristic curve(AUC)values of 90.56%,91.24%,and 92.01.for pHis,pLys,and pArg,***,we discovered 488,825 distinct N-phosphosites in the human *** models were also deployed in Nphos for interactive N-phosphosite *** summary,this work provides new insights and points for both flexible and focused investigations of *** will also facilitate a deeper and more systematic understanding of protein N-phosphorylation modification by providing a data and technical *** is freely available at http://***/Nphos/and http://***/Nphos/.

关键词： N-phosphorylation Post-translational modification Machine learning Database Benchmark dataset

Direct Synthesis of α-Aminophosphonates from Amines,Alcohols,and White Phosphorus

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CCS Chemistry 2024年第1期6卷 91-99页

作者： Mengpei Bai Yinwei Cao Junwei Huang Yan Liu Guo Tang Yufen Zhao department of Chemistry and Key Laboratory for {1. biology of Fujian Province College of Chemistry and Chemical EngineeringXiamen UniversityXiamenFujian 361005

Developing practical strategies for the synthesis of organophosphorus compounds(OPCs)from white phosphorus(P_(4))without the use of Cl_(2) and PCl_(3) remains a significant *** first multicomponent oxidative α-phosphonylation of amines with P_(4) and alcohols has been *** the use of copper(Ⅱ)as the catalyst and air as the safe oxidant,structurally sophisticated α-aminophosphonates have been prepared in high ***,this method is also suitable for selective construction of P-O-P *** reaction is characterized by a complete conversion of P_(4).The activation of P_(4) with transition metals often leads to formation of complexes[M_(x)P_(y)]_(n) associated with the deactivation of transition *** breakthrough showcases the potential of transition-metal-catalyzed reactions in elemental phosphorus chemistry.

关键词： white phosphorus P-C bonds dialkyl phosphites aminophosphonates pyrophosphates

Vitrification cryopreservation of ligaments based on zwitterionic betaine

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Chinese Journal of chemical Engineering 2024年第8期72卷 1-9页

作者： Liming Zhang Xinmeng Liu Haoyue Li Lei Zhang department of Bio{1. Engineering Frontier Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering(MOE)School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300350China Haihe Laboratory of Sustainable chemical Transformations Tianjin 300192China

Ligament cryopreservation enables a prolonged shelf life of allogeneic ligament grafts,which is fundamentally important to ligament ***,conventional cryopreservation techniques fail to eliminate the damage caused by ice crystal growth and the toxicity of cryopreservation agents(CPAs).Here,we report a novel CPA vitrification formulation primarily composed of betaine for ligament *** optimization was conducted on the methods for vitrification and rewarming,as well as the loading and unloading conditions,based on the critical cooling rate(CCR),critical warming rate(CWR),and permeation properties of the *** biomechanical and histological level tests,we demonstrate the superior performance of our method in ligament *** 30 days of vitrification cryopreservation,parameters such as the Young's modulus,tensile stress,denaturation temperature,and glycosaminoglycans content of the ligament remained essentially *** work pioneers the application of ice-free cryopreservation for ligament and holds great potential for improving the long-term storage of ligament,providing valuable insights for future cryopreservation technique development.

关键词： Ligament Betaine Vitrification Cryopreservation

Reinforcement Learning in Process Industries:Review and Perspective

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IEEE/CAA Journal of Automatica Sinica 2024年第2期11卷 283-300页

作者： Oguzhan Dogru Junyao Xie Om Prakash Ranjith Chiplunkar Jansen Soesanto Hongtian Chen Kirubakaran Velswamy Fadi Ibrahim Biao Huang department of {1. and Materials Engineering University of AlbertaEdmontonT6G 1H9Canada IEEE

This survey paper provides a review and perspective on intermediate and advanced reinforcement learning(RL)techniques in process industries. It offers a holistic approach by covering all levels of the process control hierarchy. The survey paper presents a comprehensive overview of RL algorithms,including fundamental concepts like Markov decision processes and different approaches to RL, such as value-based, policy-based, and actor-critic methods, while also discussing the relationship between classical control and RL. It further reviews the wide-ranging applications of RL in process industries, such as soft sensors, low-level control, high-level control, distributed process control, fault detection and fault tolerant control, optimization,planning, scheduling, and supply chain. The survey paper discusses the limitations and advantages, trends and new applications, and opportunities and future prospects for RL in process industries. Moreover, it highlights the need for a holistic approach in complex systems due to the growing importance of digitalization in the process industries.

关键词： Process control process systems engineering reinforcement learning

Recent progress in MOFs-based nanozymes for biosensing

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Nano Research 2024年第1期17卷 39-64页

作者： Imamdin Chandio Yongjian Ai Lei Wu Qionglin Liang MOE Key Laboratory of Bioorganic Phosphorus Chemistry&chemical {1. Department of ChemistryLaboratory of Flexible Electronics TechnologyCenter for Synthetic and Systems BiologyTsinghua University-Peking University Joint Centre for Life SciencesTsinghua UniversityBeijing 100084China

Nanozymes are nanomaterials with enzyme-mimicking catalytic *** to natural enzymes,nanozymes show various properties such as easy to manufacture,stable,adjustable,and *** play key roles in biosensing,biocatalysis,and disease *** an important kind of nanozymes,metal-organic framework(MOF)-based nanozymes are receiving a lot of attention due to their structural properties and *** developing MOF with enzymes-like catalytic properties has opened new perspectives in *** review summarizes the up-to-date developments in synthesizing two-dimensional and three-dimensional MOF-based nanozymes and their applications in ***,classification of nanozymes obtained by MOFs is categorized,and different properties of MOF-based nanozymes are ***,the distinctive applications of MOF-based nanozymes in identifying various analytes are thoroughly ***,the recent challenges and progressive directions in this area are highlighted.

关键词： metal-organic frameworks nanozymes metal-organic framework (MOF)-based nanozymes biosensing analytes

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

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 {1.(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

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 Bio{1. 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 E1.R/E93R/E1.1./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

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