Ze‐Sheng Li

Beijing Institute of Technology

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Chia‐Chung Sun

Institute of Theoretical Physics

101

Jing‐yao Liu

Jilin University

Quan‐Song Li

Beijing Institute of Technology

Chia‐Chung Sun

Jilin University

Xuri Huang

Jilin University

Zhong‐Yuan Lu

Jilin University

Hui Zhang

Harbin University of Science and Technology

Yi‐hong Ding

Wenzhou University

Yan Shang

Harbin University of Science and Technology

Yuan Yao

Southwest University

Cooperative Institutions

Chinese Academy of Sciences

138

Jilin University

121

Beijing Institute of Technology

University of Chinese Academy of Sciences

Harbin University of Science and Technology

Zhejiang University

Institute of Theoretical Physics

Sun Yat-sen University

Ministry of Education of the People's Republic of China

State Council of the People's Republic of China

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Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

Chemical Physics Letters (2007)

Hao Sun Hongqing He Ya‐Ru Pan Xiumei Pan Ze‐Sheng Li

Hydrogen atom abstraction

Abstraction

Potential energy surface

Transition state

Atmospheric temperature range

10.1016/j.cplett.2007.11.003

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Citations (7)

Mechanism of CYP2C9 Inhibition by Flavones and Flavonols

Drug Metabolism and Disposition (2008)

Dayong Si Ying Wang Yi-Han Zhou Yingjie Guo Juan Wang

This article describes an in vitro investigation of the inhibition of cytochrome P450 (P450) 2C9 by a series of flavonoids made up of flavones (flavone, 6-hydroxyflavone, 7-hydroxyflavone, chrysin, baicalein, apigenin, luteolin, scutellarein, and wogonin) and flavonols (galangin, fisetin, kaempferol, morin, and quercetin). With the exception of flavone, all flavonoids were shown to inhibit CYP2C9-mediated diclofenac 4′-hydroxylation in the CYP2C9 RECO system, with K_i value ≤2.2 μM. In terms of the mechanism of inhibition, 6-hydroxyflavone was found to be a noncompetitive inhibitor of CYP2C9, whereas the other flavonoids were competitive inhibitors. Computer docking simulation and constructed mutants substituted at residue 100 of CYP2C9.1 indicate that the noncompetitive binding site of 6-hydroxyflavone lies beside Phe100, similar to the reported allosteric binding site of warfarin. The other flavonoids exert competitive inhibition through interaction with the substrate binding site of CYP2C9 accessed by flurbiprofen. These results suggest flavonoids can participate in interactions with drugs that act as substrates for CYP2C9 and provide a possible molecular basis for understanding cooperativity in human P450-mediated drug-drug interactions.

Baicalein

Chrysin

Flavones

Fisetin

Flavonols

Galangin

Myricetin

10.1124/dmd.108.023416

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Citations (152)

PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION

Chinese Journal of Polymer Science (2009)

Zhijie Zhang Zhong‐Yuan Lu Ze‐Sheng Li

Hildebrand solubility parameter

Linear low-density polyethylene

10.1142/s0256767909004163

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Citations (6)

TOWARD A BLUEPRINT FOR β-PRIMEVEROSIDASE FROM TEA LEAVES STRUCTURE/FUNCTION PROPERTIES: HOMOLOGY MODELING STUDY

Journal of Theoretical and Computational Chemistry (2006)

Weiwei Han Ze‐Sheng Li Qing‐Chuan Zheng Chia‐Chung Sun

By means of the Homology modeling and the known structure of cyannogenic β-glycosidase from white clover (1CBG, EC 3.2.1.21), we construct a 3D model of the β-primeverosidase (EC 3.2.1.149) and search for the binding site of substrate. The 3D model is then refined by using molecular mechanics (optimization and molecular dynamics) simulation. Finally, the refined model is further assessed by Profile-3D and PROCHECK, and the results showed that the final model is reliable. Furthermore, the docking of the substrates into the active site of the protein indicates that β-primeverosidase is able to hydrolyze β-primeverosides, but not act on 2-phenylethyl β-D-glucopyranoside. These results suggest that β-primeverosidase shows broad substrate specificity with respect to the disaccharide glycon moiety (subsite -2). This is consistent with the experimental observation. Thr271 and Thr415 play important roles in subsite -2 of β-primeverosidase. Our results may be helpful for further experimental investigations.

Molecular model

Molecular mechanics

Docking (animal)

Moiety

10.1142/s0219633606002374

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Citations (2)

Mechanisms on electrical breakdown strength increment of polyethylene by aromatic carbonyl compounds addition: a theoretical study

Journal of Molecular Modeling (2013)

Hui Zhang Yan Shang Xuan Wang Hong Zhao Baozhong Han

HOMO/LUMO

10.1007/s00894-013-2028-0

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Citations (26)

Encapsulate lithium sulfide cathodes with carbon-doped MoS2 for fast kinetics in lithium-sulfur batteries, a theoretical study

Acta Materialia (2022)

Bo Zhao Zhixin Ren Ze‐Sheng Li Guoqiang Tan Jing Xie

Carbon fibers

10.1016/j.actamat.2022.118441

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Citations (12)

Theoretical Study on Structures and Stability of Si₂P₂ Isomers

The Journal of Physical Chemistry A (2000)

Xuri Huang Yi‐hong Ding Ze‐Sheng Li Chia‐Chung Sun

The structures, energetics, spectroscopies, and isomerization of possible low-lying Si2P2 isomers in both singlet and triplet states are theoretically investigated at the B3LYP/6-311G(d) and CCSD(T)/6-311+G(2df) (single-point) levels. At the final CCSD(T)/6-311+G(2df)//B3LYP/6-311G(d) level, the lowest energy isomer is a singlet butterfly-like SiPSiP structure 11 with P−P cross bonding followed by a singlet rhombic SiPSiP isomer 12 with Si−Si cross bonding, whereas the cyanogen analogue PSiSiP 15 is the highest lying of all the singlet isomers. The singlet potential energy surface of Si2P2 indicates that the rhombic isomer 12 is kinetically much more stable than the butterfly-like isomer 11, although isomer 12 is 3.2 kcal/mol higher in energy than isomer 11, while other isomers are kinetically unstable toward isomerization to isomer 11 or 12. It is also shown that the triplet Si2P2 isomers are energetically higher than all the single species except 15. Furthermore, for the most relevant singlet Si2P2 isomers and interconversion transition states, the relative energies obtained at the B3LYP/6-311G(d) level are in excellent agreement with the values calculated at the single-point CCSD(T)/6-311+G(2df) level within 2 kcal/mol. Finally, the structural, energetic and kinetic similarities and discrepancies between the isomers of Si2P2 and other analogous molecules C2N2, Si2N2 and C2P2 are compared and analyzed.

10.1021/jp000979a

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Citations (10)

A promising photocatalyst for water-splitting reactions with a stable sandwiched P₄O₂/black phosphorus heterostructure and high solar-to-hydrogen efficiency

Nanoscale (2020)

Baichuan Lu Xiaoyan Zheng Ze‐Sheng Li

Black phosphorus (BP) is a promising two-dimensional (2D) semiconductor, because of its tunable band gap and high hole mobility; however, its easy degradation under atmospheric conditions largely limits its application in photocatalytic water-splitting reactions. To overcome this disadvantage, we proposed a strategy for designing sandwiched P4O2-encapsulated BP (P4O2/BP) 2D materials, considering the automatic formation and high stability of P4O2 in air. We systematically considered five different packing models involving twenty sandwiched P4O2/BP systems using first-principles calculations. Through the triple screening process of 20 sandwiched P4O2/BP systems, we found that the O-1-P system with intrinsic electric field ingeniously combines all the desired features for photocatalytic water-splitting reactions, including small direct band gap (1.34 eV), low exciton binding energy, high hole mobility and ultrahigh solar-to-hydrogen efficiency as high as 22.77%. Through Gibbs free energy calculations, the active sites and possible reaction pathways of full water-splitting reactions were also confirmed. Our work offers useful guidance for designing and fabricating stable 2D materials with high performance for application in photocatalytic water-splitting reactions.

Black Phosphorus

Photocatalytic water splitting

10.1039/c9nr09942e

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Citations (21)

Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene

Journal of Molecular Modeling (2021)

Hui Zhang Chi Deng Xia Du Yan Shang Hong Zhao

Maleimide

Natural bond orbital

Functional group

10.1007/s00894-021-04874-2