精细化工

非常规及复杂油气藏分子模拟生物体系酶催化反应机理的研究化学反应机理和溶剂效应的研究

Solvent Effect;Caffeine;Density Functional Theory;B3lyp;Cyp1a2;N-demethylation;Organocatalysis;Hydrogen Bonds;Enantioselectivity;Oxygen Heterocycles

1.Fen Yue, Zeqin Chen*, Xiaoqiang Liu*, Zhiyu Xue, Xue Yang, Meijun Li, Mengmeng He, Ying Xue. CO2 mineralization and CH4 effective recovery in orthoclase slit by molecular simulation, Chem. Eng. J., 2022, 430: 133056. (TOP期刊，中科院SCI 1区，IF=13.273)
2.Xue Yang, Zeqin Chen*, Xiaoqiang Liu*, Zhiyu Xue, Fen Yue, Junjie Wen, Meijun Li, Ying Xue. Correction of gas adsorption capacity in quartz nanoslit and its application in recovering shale gas resources by CO2 injection: A molecular simulation, Energy, 2022, 240: 122789. (TOP期刊，中科院SCI 1区，IF=7.147)
3.Zeqin Chen*, Tunyan Wu, Xue Yang, Fen Yue, Fengping Fu. An exploration of the solvent- and acid-catalyzed mutarotation mechanisms of lactose in aqueous solution. New J. Chem., 2020, 44, 16421.
4.Ke Qu*, Yuqi Bai, Xuan Liu, Miao Deng, Lan Wu, Zeqin Chen*. Electro-Catalytic Behavior of Multiwall Carbon Nanotube-Doped Poly (3,4-ethylenedioxythiophene) toward Environmental Pollutant Bisphenol A, J Electrochem Soc , 2019, 166 (15): H810-H818.
5.Defang Han, Kun Huang*, Xianglin Li, Mengni Peng, Linhai Jing, Baoyi Yu, Zeqin Chen*, Dabin Qin*. Temperature-induced structural diversity of metal–organic frameworks and their applications in selective sensing of nitrobenzene and electrocatalyzing the oxygen evolution reaction. RSC Adv., 2019, 9: 33890–33897.
6.Xueping Song, Dan Tang, Yefeng Chen, Mengyun Yin, Qin Yang, Zeqin Chen, Limei Zhou*. A Facile and Green Combined Strategy for Improving Photocatalytic Activity of Carbon Nitride. ACS Omega 2019, 4: 6114−6125.
7.Fan Rao, Zeqin Chen*, Dagang Zhou, Yuan Kang, Linfeng Guo, Ying Xue. DFT investigation on the metabolic mechanisms of theophylline by cytochrome P450 monooxygenase. J. Mol. Graph. Model., 2018, 84: 109e117.
8.Yuan Kang, Jing Tao, Zhiyu Xue, Yan Zhang, Zeqin Chen*, Ying Xue. Quantum chemical exploration on the metabolic mechanisms of caffeine by flavin-containing monooxygenase. Tetrahedron, 2016, 72:2858e2867.
9.Zhiyu Xue, Yan Zhang, Jing Tao, Yuan Kang, Zeqin Chen*, Ying Xue. Theoretical elucidation of the metabolic mechanisms of phenothiazine neuroleptic chlorpromazine catalyzed by cytochrome P450 isoenzyme 1A2. Theor. Chem. Acc., 2016, 135:218.
10.Yongting Wang, Qiu Chen, Zhiyu Xue, Yan Zhang, Zeqin Chen*, Ying Xue. Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450, J. Mol. Model., 2016, 22:237.
11.Yongjun Lin, Lina Du, Tairan Kang, Quanzhong Liu*, Zeqin Chen*, Long He*. Enantio- and diastereoselective formal hetero-diels–alder reactions of trifluoro- methylated enones catalyzed by chiral primary amines, Chem. Eur. J., 2015, 21: 11773-11778.
12.Zeqin Chen*, Yuan Kang, Chenghua Zhang, Jing Tao, Ying Xue. Metabolic mechanisms of caffeine catalyzed by cytochrome P450 isoenzyme 1A2: a theoretical study. Theor. Chem. Acc., 2015, 134:110.
13.Jing Tao, Yuan Kang, Zhiyu Xue, Yongting Wang, Yan Zhang, Qiu Chen, Zeqin Chen*, Ying Xue. Theoretical study on the N-demethylation mechanism of theobrominecatalyzed by P450 isoenzyme 1A. J. Mol. Graph. Model., 2015, 61:123–132.
14.Chen Zeqin*, Zeng Biyun, Tao Jing, Kang Yuan, Xue Ying. A theoretical exploration of the photoinduced reductive repair mechanisms of thymidine glycol. J. Photoch. Photobio. A, 2014, 294 (15): 88-95.
15.Chen Zeqin*, Liu Xiaoqiang, Xue Ying. Stimulation of N−glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair. J. Mol. Model., 2014, 20:2168.
16.Chen Zeqin*, He Yunqing, Guo Linfeng, Xue Ying. Effects of explicit and implicit solvent models on the hydrolysis cleavage of N-glycosidic bond in 8-oxo-7,8-dihydro-2΄-deoxyguanosine. Chinese J. Struct. Chem., 2014, 33: 505-512.
17.Chen Zeqin*, Xue Ying. Mechanisms for the Decomposition of Hydroxyl-Radical-Induced Cytosine Hydroperoxides: a Computational Study. J. Theor. Comput. Chem., 2013, 12(4): 1350027.
18.Chen Zeqin, Zhang Chenghua, Kim ChanKyung, Xue Ying*. Quantum mechanics study and  Monte Carlo simulation on the hydrolytic deamination of 5-methyl-cytosine glycol. Phys. Chem. Chem. Phys., 2011, 13: 6471-6483.
19.Chen Zeqin, Xue Ying*. Theoretical Investigations on the Thermal Decomposition Mechanism of 5-Hydroxy-6- hydroperoxy-5,6-dihydrothymidine in Water. J. Phys. Chem. B, 2010, 114: 12641- 12654.
20.Chen Zeqin, Zhang Chenghua, Xue Ying*. Theoretical Studies on the Thermodynamics and Kinetics of the N-Glycosidic Bond Cleavage in Deoxythymidine Glycol. J. Phys. Chem. B, 2009, 113: 10409- 10420.
21.Chen Zeqin, Lin Feifei, Ren Li, Yin Jiehong, Xie Hongping*. Fast Determination of the Release Degree of Compound Sulfamethoxazole Tablets by Using Circulation Release System Combined with Ultraviolet Spectral Net Analyte Signal Method. Analytical Sciences, 2009, 25:1461-1465.

1.复杂地质条件下页岩气在石英储层富集成藏机理的理论研究，油气藏地质及开发工程国家重点实验室开放基金项目（成都理工大学），4万，PLC20210209，2021.07- 2023.06。
2.不同地质埋深条件下页岩气在正长石岩层吸附和扩散的分子模拟，四川省科技厅应用基础研究重点项目，30万，2020YJ0342，2020.01-2022.12.31。
3.细胞色素氧化酶CYP1A2催化咖啡因代谢机理的理论研究，国家自然科学青年基金，22万，21203153，2013.01-2015.12。
4.胸腺嘧啶二醇DNA糖苷酶催化N-糖苷键断裂反应的理论研究，四川省科技厅基础研究项目，10万，2011JY0136，2012.01-2014.12。
5.成都理工大学教师发展科研启动基金，20万，10912-2019KYQD-07546，2019.01-2021.12。
6.P450酶催化生物体内茶碱代谢机理的理论研究，四川省教育厅重点项目，6万，18ZA0470，2018.01-2020.12。
7.DNA甲基转移酶催化5-羧基胞嘧啶修复机理的理论研究，西华师范大学英才项目，12万， 17YC010，2018.01-2020.12。
8.羟基自由基引发的胞嘧啶氧化产物的形成、性质和修复机理研究，四川省教厅自然科学重点项目，4.5万，12ZA174，2013.01-2015.12。
9.DNA碱基氧化损伤和修复机理的理论研究，西华师范大学科研启动项目，5万，11B002，2012.01-2014.12。