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Applying flexible molecular docking to simulate protein retention behavior in hydrophobic interaction chromatography

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Science china chemistry 2007年第5期50卷 675-682页

作者： zhou peng1, TIAN FeiFei1 & {2. zhiliang1,2.1 college of chemistry and chemical Engineering, chongqing university, chongqing 400044, china 2.State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082. china college of chemistry and {2. Engineering Chongqing University Chongqing China State Key Laboratory of Chemo/Biosensing and Chemometrics Changsha China

Interaction between proteins and stationary phase in hydrophobic interaction chromatography (HIC) is differentiated into two thermodynamic processes involving direct nonbonding/conformation interac- tion and surface hydrophobic effect of proteins, hence quantitatively giving rise to a binary linear rela- tion between HIC retention time (RT) at concentrated salting liquid and ligand-protein binding free en- ergy. Then, possible binding manners for 2. proteins of known crystal structures with hydrophobic ligands are simulated and analyzed via ICM flexible molecular docking and genetic algorithm, with re- sults greatly consistent with experimental values. By investigation, it is confirmed local hydrophobic effects of proteins and nonbinding/conformation interaction between ligand and protein both notably influence HIC chromatogram retention behaviors, mainly focusing on exposed portions on the protein surface.

关键词： hydrophobic interaction chromatography, flexible molecular docking, genetic algorithm, protein, salting-in factor

Engineering classification recycling of spent lithium-ion batteries through pretreatment:a comprehensive review from laboratory to scale-up application

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Rare Metals 2024年第3期43卷 915-941页

作者： Shu-Xuan Yan You-zhou Jiang Xiang-Ping Chen Lu Yuan Ting-Ting Min Yu Cao Wan-li {2. Tao zhou Hunan Provincial Key Laboratory of chemical Power Sources College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China college of chemistry and {2. Engineering Hunan Normal UniversityChangsha 410083China School of Public Policy and Management Tsinghua UniversityBeijing 100084China china Nonferrous Metal Industry's Foreign Engineering and Construction Co. LtdBeijing 100029China

The lithium-ion batteries(liBs)have been widely equipped in electric/hybrid electric vehicles(EVs/HEVs)and the portable electronics due to their excellent electro{2. ***,a large number of retired liBs that consist of toxic substances(e.g.,heavy metals,electrolytes)and valuable metals(e.g.,li,Co)will inevitably flow into the waste stream,and their incineration or landfill treatment will cause severe risks to ecosystem and human *** sustainable and efficient treatment or recycling of valuable resources from spent liBs should be fully recognized for environmental and resource *** one of the most important processes for spent liBs recycling,the pretreatment is an indispensable step,which is directly related to the subsequent metal extraction and separation *** considerable progresses have been made regarding the pretreatment technologies,there are few summarized reports concerning critical processes of spent liBs recycling,especially combination of currently available recycling technologies with industrialized applications during ***,comprehensive review of the current prevailing pretreatment technologies in laboratory to existing scale-up applications is quite necessary to reveal cutting-edge development in the field of *** this review,the current pretreatment technologies are systematically categorized and introduced,along with critical *** review focused on the various options for pretreatment processes itself,instead of general spent liBs recycling technologies without the focused topics that have been sophisticatedly reviewed by previous ***,the deactivation,discharge,dismantling,separation,liberation of active material and electrolyte treatment have been summarized with the in-depth discussion of the technology development and current status of each ***,current states of industrial development are also reviewed and discussed for the development of

关键词： Spent lithium-ion batteries(liBs) Recycling Pretreatment Valuable metals Cutting-edge technologies Industrialized application

Piezoelectric materials for pollutants degradation: State-of-the-art accomplishments and prospects

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Chinese chemical Letters 2024年第4期35卷 61-72页

作者： Yuqing Zhu Haohao Chen li Wang liqun Ye Houle {2. Qintian peng Huaiyong Zhu Yingping Huang college of Materials and chemical Engineering Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion MaterialsChina Three Gorges UniversityYichang 443002China Engineering Research Center of Eco-environment in Three Gorges Reservoir Region Ministry of EducationChina Three Gorges UniversityYichang 443002China college of Hydraulic&Environmental Engineering China Three Gorges UniversityYichang 443002China School of chemistry and Physics Queensland University of TechnologyBrisbaneQLD 4001Australia

Piezoelectric catalysis, a new catalytic method, is widely used in the field of environmental sanitation, including waste water treatment and dye degradation. However, in the face of the growing environmental pollution problem, the efficiency of piezoelectric catalysis is still hampered by the stress variation in the natural environment. Therefore, it is particularly important to improve the catalytic efficiency of piezoelectric materials. We divide piezoelectric materials into two categories: inorganic piezoelectric materials and organic piezoelectric materials. Then the mainstream inorganic piezoelectric materials are divided into four subcategories, namely:(1) MTiO_(3)(M = Ba, Sr),(2. bi-class catalytic materials,(3) MoX_(2.(X = S,Se), and(4) ZnO piezoelectric materials. The mainstream organic piezoelectric materials are divided into PVDF and g-C_(3)N_(4)materials. At the same time, the above materials are summarized to explain the excellent performance of materials from the perspective of structure and piezoelectric principle. In addition,we summarized the modification methods that can be applied to piezoelectric materials:(1) Morphology methods,(2. composites with heterojunctions, and(3) surface modification. Finally, we summarized the prospects of piezoelectric materials in the field of environment and water treatment.

关键词： Ultrasound Cavitation Piezoelectric materials Degradation Organic pollutants

Homochiral expression of proteins:a discussion on the natural chirality related to the origin of life

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Science china chemistry 2010年第4期53卷 792-796页

作者： HU PingPing1,2. peng li2. ZHEN ShuJun3, CHEN liQiang2. XIAO SaiJin1 & HUANG ChengZhi1,3 1Key Laboratory on Luminescence Real-Time Analysis, Ministry of Education college of chemistry and chemical Engineering, Southwest university, chongqing 400715, china 2.1} of life Science, Southwest university, chongqing 400715, china 3college of Pharmaceutical Sciences, Southwest university, chongqing 400715, china Key Laboratory on Luminescence Real-Time Analysis Ministry of Education Southwest University Chongqing China college of life Science Southwest University Chongqing China college of chemistry and {2. Engineering Southwest University Chongqing China college of Pharmaceutical Sciences Southwest University Chongqing China

Homochirality in life has always been a driving force in scientific research and natural exploration. It has not been satisfactorily explained, and systematic investigations are necessary. This paper reported a homochiral expression of proteins dependent on the stirring direction of growing media. By controlling the stirring direction clockwise (CW) and anticlockwise (ACW) of the culture medium, proteins with distinct secondary structures were obtained, and D-amino acid may be included in the protein cultured with the stirring direction of ACW. Considering the effect of force fields, which might affect the process of folding and refolding of cellular protein in this report, the control of force fields might be a good way to prepare asymmetric drugs, and the rotational direction of the earth is possibly related to the chirality in primitive life molecules.

关键词： homochirality chiral expression prion protein fluorescence

Covalency competition induced selective bond breakage and surface reconstruction in manganese cobaltite towards enhanced electrochemical charge storage

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Green Energy & Environment 2024年第5期9卷 909-918页

作者： peng Gao Pei Tang Ying Mo Peitao Xiao Wang zhou Shi Chen Hong{2.ang Dong Ziwei {2. Chaohe Xu Jilei {2.u college of Materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean EnergyHunan Province Key Laboratory for Advanced Carbon Materials and Applied TechnologyHunan UniversityChangshaHunan410082China Department of Materials Science and Engineering National University of Defense TechnologyChangshaHunan410073China Joint Key Laboratory of the Ministry of Education Institute of Applied Physics and Materials EngineeringUniversity of MacaoAvenida da UniversidadeTaipaMacao999078China Center for High Pressure Science and Technology Advanced Research PudongShanghai201203China college of Aerospace Engineering Chongqing UniversityChongqing400044China

Manganese cobaltite(MnCo_(2._(4))is a promising electrode material because of its attractive redox chemistry and excellent charge storage *** previous work demonstrated that the octahedrally-coordinated Mn are prone to react with the hydroxyl ions in alkaline electrolyte upon electro{2. cycling and separates on the surface of spinel to reconstruct into d-MnO_(2. nanosheets irreversibly,thus results in a change of the reaction mechanism with Kþion ***,the low capacity has greatly limited its practical ***,we found that the tetrahedrally-coordinated Co_(2. þions were leached when MnCo_(2._(4) was equilibrated in 1 mol L^(-1) HCl solution,leading to the formation of layered CoOOH on MnCo_(2._(4) surface which is originated from the covalency competition induced selective breakage of the CoT–O bond in CoT–O–CoO and subsequent rearrangement of free Co_(6) *** as-formed CoOOH is stable upon cycling in alkaline electrolyte,exhibits conversion reaction mechanism with facile proton diffusion and is free of massive structural evolution,thus enables utilization of the bulk electrode material and realizes enhanced speciﬁc capacity as well as facilitated charge transfer and ion *** general,our work not only offers a feasible approach to deliberate modiﬁcation of MnCo_(2._(4)'s surface structure,but also provides an in-depth understanding of its charge storage mechanism,which enables rational design of the spinel oxides with promising charge storage properties.

关键词： Manganese cobaltite Tetrahedrally-coordinated Co^(2.)leaching Selective bond breakage Surface reconstruction Charge storage mechanisms

A NEW DESCRIPA NEW DESCRIPTOR OF AMINO ACIDS BASED ON THE THREEDIMENSIONAL VECTOR OF ATOMIC INTERACTION FIELD

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Chinese Science Bulletin 2006年第5期51卷 524-529页

作者： zhou peng1,2. zhou Yuan2.3, WU Shirong1,2. li Bo1,2. TIAN Feifei1,2.& li zhiliang1,2.1. college of chemistry and chemical Engineering, chongqing Univer- sity, chongqing 400044,{12. 2. Key Laboratory of Biomedical Engineering of Ministry of Education and chongqing Municipality, chongqing 400044,{12. 3. college of Bioengineering, chongqing university, chongqing 400044,{12.

A noval molecular structural expression method, three-dimensional vector of atomic interac- tion field (3D-VAIF), has been newly developed based on electrostatic and steric interaction between different types of atoms. Feature descriptors of single amino acid, i.e. principal component scores of struc- tural information for amino acids (SSIA), are obtained through calculation of structural information of 2. coded amino acids using principal component analy- sis (PCA) method, and the strict tests are performed on the property of SSIA by three quantitative struc- ture-activity relationships (QSARs)/quantitative se- quence-activity models (QSAMs) models of 58 ngio- tensin-converting enzymes (ACE), 48 bitter tasting thresholds (BTT) and 31 bradykinin potentiating pentapeptides (BPP). Cumulative multiple correlation coefficients (Rc2.m) are 0.789, 0.856 and 0.838; and corresponding cross-validated correlation coefficients (QL2.O) are 0.773, 0.837 and 0.815, respectively. Good results indicate that SSIA are better than tradi- tional descriptors of amino acid in quantitative se- quence-activity relationships of peptide analogues.

关键词：氨基酸结构信息原子间相互作用力场定量构效关系量子化学主成分分析多重回归分析偏最小二乘回归

Support vector machine applied in QSAR modelling

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Science Bulletin 2005年第20期 37-42页

作者： MEI Hu1,2. zhou Yuan3, liANG Guizhao3 & li zhiliang1,2.1. college of chemistry and chemical Engineering, chongqing Univer- sity, chongqing 400044, china 2. Key Laboratory of Biomedical Engineering of Ministry of Education and chongqing City, chongqing 400044, china 3. college of Bioengineering, chongqing university, chongqing 400044, china

Support vector machine (SVM), partial least squares (PLS), and Back-Propagation artificial neural net- work (ANN) were employed to establish QSAR models of 2.dipeptide datasets. In order to validate predictive capabilities on external dataset of the resulting models, both internal and external validations were performed. The division of dataset into both training and test sets was carried out by D-optimal design. The results showed that support vector machine (SVM) behaved well in both calibration and prediction. For the dataset of 48 bitter tasting dipeptides (BTD), the results obtained by support vector regression (SVR) were superior to that by PLS in both calibration and prediction. When compared with BP artificial neural network, SVR showed less calibration power but more predictive capability. For the dataset of angiotensin-converting enzyme (ACE) inhibitors, the results obtained by support vector machine (SVM) re- gression were equivalent to those by PLS and BP artificial neural network. In both datasets, SVR using linear kernel function behaved well as that using radial basis kernel func- tion. The results showed that there is wide prospect for the application of support vector machine (SVM) into QSAR modeling.

关键词： support vector machine (SVM) partial least squares (PLS) back-propagation (BP) artificial neural network (ANN) quantitative structure-activity relationship (QSAR).

Synergistic Effect of Nitrogen/Phosphorus Co-Doping and Molybdenum Carbide Induced Electron Redistribution of Carbon Layer to Boost Hydrogen Evolution Reaction

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Chinese Journal of chemistry 2024年第1期42卷 55-60页

作者： Jiamin Xiao peng li Yanyan Sun Heng liu Javid Khan Handong Zhang Han zhou Yaqiong Su Shuangyin Wang Lei Han college of Materials Science and Engineering Hunan Joint International Laboratory of Advanced Materials and Technology for Clean EnergyHunan UniversityChangshaHunan 410082China School of chemistry Engineering Research Center of Energy Storage Materials and Devices Ministry of EducationXi'an Key Laboratory of Sustainable Energy Materials ChemistryState Key Laboratory of Electrical Insulation and Power EquipmentXi'an Jiaotong UniversityXi'anShaanxi 710049China School of Materials Science and Engineering Central South UniversityChangshaHunan 410083China state Key Laboratory of Chem/Bio-Sensingand Chemometrics College of Chemistry and Chemical EngineeringHunan University ChangshaHunan 410082China Laboratory of Inorganic Materials and Catalysis Department of Chemical Engineering and ChemistryEindhoven University of Technology P.O.Box5135600 MB EindhovenThe Netherlands

The development of highly efficient non-precious-metal-based electrocatalysts for the hydrogen evolution reaction is imperative for promoting the large-scale application of electrochemical water ***,nitrogen/phosphorus co-doped carbon nanorods encapsulated Mo_(2.C nanoparticles(Mo_(2.C@PNc)have been prepared by pre-phosphating treatment in combination of the coordination with polydopamine and the subsequent *** phosphating temperature has a significant effect on the content of phosphorus within the resultant Mo_(2.C@PNC,and the optimal catalyst delivers superior HER activity with the low overpotential of 104 mV at a current density of 10 mAcm^(-2. and good stability for 8 h,which has been theoretically demonstrated to originate from the synergistic effect between P doping and Mo_(2.C induced electron redistribution of nitrogen-doped carbon layer.

关键词： Molybdenum carbide N/P co-doped carbon Hydrogen evolution Synergistic effect Electron redistribution Comprehensive

Ternary-phase layered cathodes toward ultra-stable and highrate sodium ion storage

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Rare Metals 2024年第4期43卷 1589-1598页

作者： Wen-Ji Yin Pei-Dan Su Qi Lu Xiao-Qiong li Ji-Ming peng Teng-Fei {2. Ge-Meng liang Yu-liang Cao Hong-Qiang Wang Qing-Yu li Si-Jiang Hu Guangxi Key Laboratory of Low Carbon Energy Materials School of Chemistry and Pharmaceutical SciencesGuangxi Normal UniversityGuilin541004China Institutes of Physical Science and Information Technology Anhui UniversityHefei230601China Department of chemistry and Pharmaceutical Sciences Guilin Normal CollegeGuilin541199China college of chemistry and {2. Engineering Huanggang Normal UniversityHuanggang438000China School of chemical Engineering and Advanced Materials The University of AdelaideAdelaide5005Australia Engineering Research Center of Organosilicon Compounds and Materials of Ministry of Education College of Chemistry and Molecular SciencesWuhan UniversityWuhan430072China

With the shortage of lithium resources,sodiumion batteries(SIBs)are considered one of the most promising candidates for lithium-ion batteries.P2.type and O3-type layered oxides are one of the few cathodes that can access high energy ***,they usually exhibit structural change,capacity decay,and slow Na ion ***,we present layered ternary-phase cathodes with P2.P3 and O3 phases by a lattice doping strategy,which is demonstrated by X-ray diffraction(XRD)*** the characteristics of P2.P3 and O3 phases,the layered composites show performance improvement during long-term battery *** particular,Na_(0.7)li_(0.1)Co_(0.3-)Fe_(0.3)Mn_(0.3)O_(2.(NLCFM)delivers a reversible capacity of12..1 mAh·g^(-1)at 0.1C(1.0C=175 mA·g^(-1))with a superior capacity retention of 72.5%after 1000 cycles *** work offers insights into the development of advanced cathode materials for SIBs.

关键词： Sodium-ion battery Cathode material Layered oxides Lattice doping Mixed phase