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| 1 | High activity of Mj HSP16.5 under acidic condition显示文摘Small heat shock proteins (sHSPs) exist ubiquitously among all organisms, with a variety of functions. All small heat shock proteins assemble into a native large oligomeric state containing 9-40 monomers. The sHSPs show chaperone-like activity to prevent the aggregation of nonnative proteins under stressful cellular conditions such as non-optimal temperatures, pH changes, osmotic pressure, and exposure to toxic chemicals. It was found that a common dimeric subunit of sHSPs might be the major active species, but whether the native large oligomeric state is only a storage state or a state crucial to its molecular chaperone activity is still under debate. The native large oligomeric state of the small heat shock protein from a hyperthermophilic methanarchaeon, Methanococcus jannaschii (Mj HSP 16.5), is a stable icositetramer, which is a symmetric hollow sphere that is very stable even at 85℃, and no small active subunit has been detected till now. Our results show that Mj sHSP 16.5 changes into small and active oligomeric state at pH 3, likely as octamers (average result) at 25℃, and dimers at 65℃. The dimer of Mj HSP 16.5 at pH 3.0 and 65℃ is very active and efficient, even 7-fold more efficient than the high-temperature-activated icositetramer at neutral pH. Monomer exchange can be observed between dimers of Mj HSP 16.5 at pH 3.0 and 65℃. These results not only demonstrate that the icositetramer structure of Mj sHSP16.5 is not necessary for its molecular chaperone activity, but also suggest that Mj sHSP16.5 is a very efficient chaperone acting at high temperature and under the acidic condition. Even though it is not clear whether the native environment of Methanococcus jannaschii is acidic or not, given its ability to excrete acidic compounds, it is likely that Methanococcus jannaschii will encounter acidic internal or external environments at high temperature. Our results demonstrate that Mj HSP 16.5 may help Methanococcus jannaschii to survive better under those extreme environmental conditions. | WANG Zheng CAO AoNeng LAI LuHua | 2009 | Science China Chemistry2009，52，3： | 1 |
| 2 | LigBuilder:A multipurpose program for structure-based drug design显示文摘 | Wang Renxiao Gao Ying Lai Luhua | 2000 | J Mol Model2000，6，： | 1 |
| 3 | Synthesis, fungicidal activity, and 3D-QSAR of pyridazinone-substituted 1, 3,4-oxadiazoles and 1,3,4-thiadiazoles显示文摘 | ZOU Xiajuan LAI Luhua JIN Guiyu | 2002 | J Agric Food Chem2002，50，13： | 1 |
| 4 | All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis显示文摘 | Renxiao Wang Ying Gao Liang Liu Luhua Lai | 1998 | Journal of Molecular Modeling1998，，8： | 1 |
| 5 | Interactions of β- lactoglobulin with sodium decylsulfonate, decyhriethylammonium bromide, and their mixtures 显示文摘 | LU RUNCHAO CAO AONENG LAI LUHUA | 2006 | Journal of Colloid & Interface Science2006，299，2： | 1 |
| 6 | Modeling protein backbone structure based on Cα guiding coordinates显示文摘 | LUO YU JIANG XULIANG LAI LUHUA | 1992 | Protein Engineering1992，5，： | 1 |
| 7 | Protein ligand docking based on empirical method for binding affinity estimation显示文摘 | Tao Peng Lai Luhua | 2001 | Journal of Computer-Aided Molecular Design2001，15，5： | 1 |
| 8 | Bardoxolone and bardoxolone methyl, two Nrf2 activators in clinical trials, inhibit SARS-CoV-2 replication and its 3C-like protease显示文摘Dear Editor,The outbreak of coronavirus disease 2019(COVID-19)has become a severe threat to global public health.Although many drug repurposing researches have been carried out,no effective drugs have been found in clinical studies. | Qi Sun Fei Ye Hao Liang Hongbo Liu Chunmei Li Roujian Lu Baoying Huang Li Zhao Wenjie Tan Luhua Lai | 2021 | Signal Transduction and Targeted Therapy2021，6，6： | 1 |
| 9 | SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex显示文摘 | Renxiao Wang Liang Liu Luhua Lai Youqi Tang | 1998 | Journal of Molecular Modeling1998，，12： | 1 |
| 10 | SCORE:A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex显示文摘 | Renxiao Wang Liang Liu Luhua Lai | 1998 | Journal of Molecular Modeling1998，4，： | 1 |
| 11 | Protein ligand docking based on empirical method for binding affinity estimation 显示文摘 | Tao Peng Lai Luhua | 2001 | Journal of Computer-Aided Molecular Design2001，15，5： | 1 |
| 12 | Reflectin基因起源及其蛋白质逐级组装的性质显示文摘文章简介在自然界中,头足纲动物以动态变色和拟态隐形而著称。这其中涉及两种类型的颜色,分别是色素色彩和结构色彩。Reflectin是一类只存在于头足纲动物体内的特殊蛋白质家族,其构成了它们结构色变化的物质基础,然而其基因来源以及如何介导结构色彩变化的分子机理尚不清楚。 | Zhe Guan Tiantian Cai Zhongmin Liu Yunfeng Dou Xuesong Hu Peng Zhang Xin Sun Hongwei Li Yao Kuang Qiran Zhai Hao Ruan Xuanxuan Li Zeyang Li Qihui Zhu Jingeng Mai Qining Wang Luhua Lai Jianguo Ji Haiguang Liu Bin Xia Taijiao Jiang Shu-Jin Luo Hong-Wei Wang 谢灿 | 2018 | 科学新闻2018，0，4： | 0 |
| 13 | Engineering a zinc binding site into the de novo designed protein DS119 with a βαβ structure显示文摘Functional proteins designed de novo have potential application in chemical engineering,agriculture and healthcare.Metal binding sites are commonly used to incorporate functions.Based on a de novo designed protein DS119 with aβαβstructure,we have computationally engineered zinc binding sites into it using a home-made searching program.Seven out of the eight designed sequences tested were shown to bind Zn2+with micromolar affinity,and one of them bound Zn2+with 1:1 stoichiometry.This is the first time that metalloproteins with anα,βmixed structure have been designed from scratch. | Cheng Zhu Changsheng Zhang Huanhuan Liang Luhua Lai | 2011 | Protein & Cell2011，2，12： | 0 |
| 14 | Predictive toxicology of chemicals and database mining显示文摘The toxic chemicals from the database Registry of Toxic Effects of Chemical Substances (RTECS) were analyzed by structural similarity comparison, which shows that the structure patterns or characteristics of toxic chemicals exist in a sufficiently large database. Then, a two-step strategy was proposed to explore noncongeneric toxic chemicals in the database: the screening of structure patterns by similarity comparison and the derivation of detailed relationship between structure and activity by using comparative molecular field analysis (CoMFA) of Quantitative Structure-Activity Relationship (QSAR) technologies. From the performance of the procedure, such a stepwise scheme is demonstrated to be feasible and effective to mine a database of toxic chemicals. It can be anticipated that database mining of toxic chemicals will be a new area for predictive toxicology of chemicals. | Jiansuo Wang Luhua Lai Youqi Tang | 2000 | Chinese Science Bulletin2000，45，12： | 0 |
| 15 | Rational screenning in combinatorial peptide libraries of protein functional loop显示文摘Redesigning the sequences of protein loops is a frequent practice in protein design. Based on the new results of protein loop database analysis, a rational computer simulation strategy is proposed to obtain functional proteins, which exploits a fast and accurate program to calculate the protein loop conformation, and at the same time, combines molecular docking method with combinatorial chemistry strategy to screen the combinatorial peptide library of pro- | Weizhong Li Zhijie Liu Shide Liang Yuzhen Han Luhua Lai | 1999 | Chinese Science Bulletin1999，44，23： | 0 |
| 16 | Bio-rational design of photosystem Ⅱ inhibitors (Ⅰ)──Molecular modeling of cyanoacrylates and ureas in photosystem Ⅱ D1 protein of Pisum sativum显示文摘Molecular modeling of cyanoacrylates and ureas with D1 protein of Pisum sativum have been presented. Studies show that these two kinds of inhibitors occupy the similar region in the D1 protein. Cyanoacrylates have more binding sites than ureas, thus they have higher activities. | LIU Huayin\+1, SHA Yinlin\+1, LU Rongjian\+1, YANG Huazheng\+ 1*and LAI Luhua\+2 1. Institute of Elemento_Organic Chemistry and State Key Laboratory of Elemento_Organic Chemistry, Nankai University, Tianjin 300071, China 2. Institute of Physical Chemis | 1998 | Chinese Science Bulletin1998，43，8： | 0 |
| 17 | The Center for Quantitative Biology at Peking University显示文摘 | Jing Yuan Luhua Lai Chao Tang | 2015 | Frontiers of Electrical and Electronic Engineering in China2015，10，1： | 0 |
| 18 | In silico protein function prediction:the rise of machine learning-based approaches显示文摘Proteins function as integral actors in essential life processes,rendering the realm of protein research a fundamental domain that possesses the potential to propel advancements in pharmaceuticals and disease investigation.Within the context of protein research,an imperious demand arises to uncover protein functionalities and untangle intricate mechanistic underpinnings.Due to the exorbitant costs and limited throughput inherent in experimental investigations,computational models offer a promising alternative to accelerate protein function annotation.In recent years,protein pre-training models have exhibited noteworthy advancement across multiple prediction tasks.This advancement highlights a notable prospect for effectively tackling the intricate downstream task associated with protein function prediction.In this review,we elucidate the historical evolution and research paradigms of computational methods for predicting protein function.Subsequently,we summarize the progress in protein and molecule representation as well as feature extraction techniques.Furthermore,we assess the performance of machine learning-based algorithms across various objectives in protein function prediction,thereby offering a comprehensive perspective on the progress within this field. | Jiaxiao Chen Zhonghui Gu Luhua Lai Jianfeng Pei | 2023 | Medical Review2023，3，6： | 0 |
| 19 | Grafting of protein-protein binding sites显示文摘A strategy for grafting protein-protein binding sites is described. Firstly, key interactionresidues at the interface of ligand protein to be grafted are identified and suitable positions in scaffold protein for grafting these key residues are sought. Secondly, the scaffold proteins are superposed onto the ligand protein based on the corresponding Cα and Cβ atoms. The complementarity between the scaffold protein and the receptor protein is evaluated and only matches with high score are accepted. The relative position between scaffold and receptor proteins is adjusted so that the interface has a reasonable packing density. Then the scaffold protein is mutated to corresponding residues in ligand protein at each candidate position. And the residues having bad steric contacts with the receptor proteins, or buried charged residues not involved in the formation of any salt bridge are mutated. Finally, the mutated scaffold protein in complex with receptor protein is co-minimized by Charmm. In addition, we | Shide Liang Lan Xiao Fenglou Mao Lin Jiang Yuzhen Han Luhua Lai | 2000 | Chinese Science Bulletin2000，45，18： | 0 |
| 20 | Small molecules in regulating protein phase separation显示文摘Biomolecular condensates formed by phase separation are involved in many cellular processes.Dysfunctional or abnormal condensates are closely associated with neurodegenerative diseases,cancer and other diseases.Small molecules can effectively regulate protein phase separation by modulating the formation,dissociation,size and material properties of condensates.Discovery of small molecules to regulate protein phase separation provides chemical probes for deciphering the underlying mechanism and potential novel treatments for condensate-related diseases.Here we review the advances of small molecule regulation of phase separation.The discovery,chemical structures of recently found small molecule phase separation regulators and how they modulate biological condensates are summarized and discussed.Possible strategies to accelerate the discovery of more liquid-liquid phase separation(LLPS)-regulating small molecules are proposed. | Siyang Li Yanyan Wang Luhua Lai | 2023 | Acta Biochimica et Biophysica Sinica2023，55，7： | 0 |
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