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检索条件"主题词=metadynamics simulation"
16 条 记 录,以下是1-10 订阅
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Duality of supercritical water pressure on phenol gasification studied by metadynamics simulation and experimental
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FUEL 2025年 385卷
作者: Zhao, Deng Li, Xuetong Luo, Wei Li, Qingxin Han, Wenming Wang, Huashan Liu, Hua Liu, Hui Guo, Shuai Kou, Jiajing Yanshan Univ Hebei Engn Res Ctr Low Carbon Dev & Resource Utili Sch Vehicle & Energy Qinhuangdao 066004 Peoples R China Qinhuangdao Qinre Power Generat Co Ltd Hebei Circulating Fluidized Bed Boiler Thermal Pow Qinhuangdao 066000 Peoples R China Harbin Inst Technol Sch Energy Sci & Engn 92 West Da Zhi St Harbin 150001 Peoples R China Northeast Elect Power Univ Sch Energy & Power Engn Jilin 132012 Peoples R China
The gasification of phenol can be accelerated by the use of supercritical water (SCW) during the reaction, but continuously increasing the SCW pressure past a certain threshold will eventually inhibit this reaction. T... 详细信息
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Conformation Changes Associated with the Formation and Activation of Lysine Tyrosylquinone of LOXL2 Studied by metadynamics simulation
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ADVANCED THEORY AND simulationS 2024年 第4期7卷
作者: Wang, Yiwen Lin, Lirui Xu, Li-Yan Li, En-Min Dong, Geng Shantou Univ Med Coll Dept Biochem & Mol Biol Shantou 515041 Peoples R China Shantou Univ Dept Bioinformat Med Coll Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Higher Educ Inst Key Lab Mol Biol High Canc Incidence Coastal Area Shantou 515041 Peoples R China Shantou Univ Med Coll Canc Res Ctr Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Prov Key Lab Infect Dis & Mol Immunopath Shantou 515041 Peoples R China Shantou Univ Med Informat Res Ctr Med Coll Shantou 515041 Peoples R China
Lysyl oxidase-like 2 (LOXL2) is a Cu2+-dependent amine oxidase that catalyzes the oxidative deamination of lysine residues of elastin and collagen to generate aldehyde groups. In the active state of LOXL2, its conserv... 详细信息
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Development of high-performance nitrile hydratase whole-cell catalyst by automated structure-and sequence-based design and mechanism insights
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Systems Microbiology and Biomanufacturing 2024年 第3期4卷 882-894页
作者: Meng Li Dong Ma Jun Qiao Zhongyi Cheng Qiong Wang Zhemin Zhou Laichuang Han Key Laboratory of Industrial Biotechnology(Ministry of Education) School of BiotechnologyJiangnan UniversityWuxi 214122JiangsuChina Jiangnan University(Rugao)Food Biotechnology Research Institute RugaoJiangsuChina Ningbo Institute of Marine Medicine Peking UniversityNingboZhejiangChina
Nitrile hydratase(NHase)is a metalloenzyme that catalyzes the conversion of nitrile to amide and is widely used in the biocatalysis of bulk chemicals such as acrylamide and *** the thermostability,activity,and soluble... 详细信息
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15 Years of molecular simulation of drug-binding kinetics
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EXPERT OPINION ON DRUG DISCOVERY 2023年 第12期18卷 1333-1348页
作者: Wong, Chung F. Univ Missouri St Louis Dept Chem & Biochem St Louis MO USA Univ Missouri St Louis Dept Chem & Biochem 1 Univ Blvd St Louis MO 63121 USA
IntroductionDrug-binding kinetics has been increasingly recognized as an important factor to be considered in drug discovery. Long residence time could prolong the action of some drugs while produce toxicity on others... 详细信息
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Interplay of hydrophobic and hydrophilic interactions in sequence-dependent cell penetration of spontaneous membrane-translocating peptides revealed by bias-exchange metadynamics simulations
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BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 2020年 第10期1862卷 183402-183402页
作者: Cao, Zanxia Liu, Lei Hu, Guodong Bian, Yunqiang Li, Haiyan Wang, Jihua Zhou, Yaoqi Dezhou Univ Inst Biophys Shandong Prov Key Lab Biophys Dezhou 253023 Peoples R China Dezhou Univ Coll Informat Management Dezhou 253023 Peoples R China Dezhou Univ Coll Phys & Elect Informat Dezhou 253023 Peoples R China Griffith Univ Sch Informat & Commun Technol Inst Glyc Parklands Dr Southport Qld 4222 Australia
Spontaneous Membrane Translocating Peptides (SMTPs) can translocate silently across the bilayer and, thus, have the best potential to improve the delivery of therapeutic molecules to cells without toxicity. However, h... 详细信息
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A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers
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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 2022年 第19期40卷 9214-9234页
作者: Rocha, Rafael E. O. Chaves, Elton J. F. Fischer, Pedro H. C. Costa, Leon S. C. Grillo, Igor Barden Da Cruz, Luiz E. G. Guedes, Fabiana C. Da Silveira, Carlos H. Scotti, Marcus T. Camargo, Alex D. Machado, Karina S. Werhli, Adriano V. Ferreira, Rafaela S. Rocha, Gerd B. De Lima, Leonardo H. F. Univ Fed Minas Gerais Inst Biol Sci Dept Biochem & Imunol Lab Mol Modeling & Drug Design Belo Horizonte MG Brazil Salzburg Univ Dept Mol Biol Lab Struct Biol Salzburg Austria Univ Fed iba Dept Chem Lab Computat & Quantum Chem Joao Pessoa Brazil Univ Fed Sao Joao Rei Dept Exact & Biol Sci Lab Mol Modeling & Bioinformat Sete Lagoas Brazil Lab Nacl Computacao Cientif Comp Modeling Coordinat Petropolis Brazil Univ Fed Itajub Inst Technol Sci Structural Bioinformat Lab Itabira Brazil Grad Program Nat & Synthet Bioact Prod Joao Pessoa Brazil Univ Fed Paraiba Joao Pessoa Brazil Univ Fed Rio Grande Ctr computat Sci Computat Biol Lab Rio Grande Brazil
The main-protease (M-pro) catalyzes a crucial step for the SARS-CoV-2 life cycle. The recent SARS-CoV-2 presents the main protease (M-pro(CoV2)) with 12 mutations compared to SARS-CoV (M-pro(CoV2)). Recent studies poi... 详细信息
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Investigation of Bound Water in Clay Based on Isothermal Adsorption Experiments and metadynamics Studies from the Perspective of Water Potential
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JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING 2024年 第11期150卷
作者: Zhang, Siqi Pei, Huafu Ploetze, Michael Zhang, Chao Tan, Daoyuan Hong Kong Polytech Univ Dept Civil & Environm Engn Hung Hom Hong Kong 999077 Peoples R China Dalian Univ Technol Sch Civil Engn State Key Lab Coastal & Offshore Engn Dalian 116026 Peoples R China Swiss Fed Inst Technol Inst Geotech Engn ClayLab Stefano Franscini Pl 3 CH-8093 Zurich Switzerland Hunan Univ Coll Civil Engn Changsha 410012 Hunan Peoples R China Nanjing Univ Sch Earth Sci & Engn Nanjing 210023 Peoples R China
The presence of bound water in clay has a significant impact on the physical and chemical properties of clay, particularly its strength, permeability, and creep behavior. In this paper, the bound water in clay has bee... 详细信息
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Prediction of The Binding Mode of NP-G2-044 Targeting Fascin and Its Drug Resistance Mutations
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ADVANCED THEORY AND simulationS 2024年 第1期7卷
作者: Pan, Jinmei Wang, Liangdong Xu, Li-Yan Li, En-Min Dong, Geng Shantou Univ Med Coll Dept Biochem & Mol Biol Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Higher Educ Inst Key Lab Mol Biol High Canc Incidence Coastal Area Shantou 515041 Peoples R China Shantou Univ Med Coll Canc Res Ctr Shantou 515041 Peoples R China Shantou Univ Med Coll Guangdong Prov Key Lab Infect Dis & Mol Immunopath Shantou 515041 Peoples R China Shantou Univ Med Coll Med Informat Res Ctr Shantou 515041 Peoples R China
Fascin is a major actin-binding protein (ABP) in filopodia and is highly expressed in metastatic tumors. To inhibit its function, a potent inhibitor called NP-G2-044 is currently in phase II clinical trials. However, ... 详细信息
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Design of new drug delivery platform based on surface functionalization of black phosphorus nanosheet with a smart polymer for enhancing the efficiency of doxorubicin in the treatment of cancer
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JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A 2021年 第10期109卷 1912-1921页
作者: Hashemzadeh, Hassan Raissi, Heidar Univ Birjand Dept Chem Birjand Iran
The development of drug delivery systems (DDSs) has raised hopes for targeted cancer therapy. Smart polymers can be conjugated with several nanoparticles and increase their efficiency in biomedical applications. In th... 详细信息
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Virtual screening by 2-D fingerprints, shape and docking for discovering new chemotypes of activator protein-1 inhibitors
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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 2021年 第7期39卷 2455-2462页
作者: Yin, Zhou Rutgers State Univ Waksman Inst Piscataway NJ 08854 USA Rutgers State Univ Dept Chem & Chem Biol Piscataway NJ 08854 USA
Activator protein-1 Fos/Jun proteins bind to cognate DNA and regulate gene expression. Small-molecule inhibitors targeting activator protein-1 DNA binding have been developed in the past decades for therapeutic applic... 详细信息
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