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Molecular simulation of the interaction mechanism between CodY protein and DNA in

Linchen Yuan, Hao Wu, Yue Zhao, Xiaoyu Qin, Yanni Li

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 1,   Pages 133-139 doi: 10.1007/s11705-018-1737-4

Abstract: In order to study the mechanism of interaction between CodY and its target DNA, molecular docking andmolecular dynamics simulations were used to explore the binding process at molecular level.

Keywords： CodY     DNA     molecular docking     molecular dynamics    

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Synthesis, molecular docking and antibacterial evaluation of 2-(4-(4-aminophenylsulfonyl)phenylamino)

Palanisamy RAVICHANDIRAN, Dhanaraj PREMNATH, Samuel VASANTHKUMAR

Frontiers of Chemical Science and Engineering 2015, Volume 9, Issue 1,   Pages 46-56 doi: 10.1007/s11705-015-1506-6

Abstract: To understand the interaction of binding sites with bacterial protein receptor, the docking study was

Keywords： MIC     2-thiophene thiol     water as solvent     acid chlorides     sulfone    

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Rational Design, Over-expression and Characterization of a Novel Staphylokinase with Lower Tendency of Polymerization

Song Gang,Yu Min,Mo Wei,Song Houyan

Strategic Study of CAE 2000, Volume 2, Issue 11,   Pages 68-72

Abstract: staphylokinase, the dimer structure was modeled by software GRAMM V1.03 with high-resolution generic dockingThe final product displayed a single band with a corresponding molecular weight of 15.5 kD in non-reducing

Keywords： staphylokinase     dimer     molecular docking     molecular design     site-directed mutagenesis    

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Triggering the biocontrol of

Kandasamy SARAVANAKUMAR, Zhixiang LU, Hai XIA, Meng WANG, Jianan SUN, Shaoqing WANG, Qiang-qiang WANG, Yaqian LI, Jie CHEN

Frontiers of Agricultural Science and Engineering 2018, Volume 5, Issue 2,   Pages 271-279 doi: 10.15302/J-FASE-2018214

Abstract: Also, to study the possible mechanism associated with antifungal activity of CCTCC-SBW0162 against , moleculardocking was used to assess the interactions between CCTCC-SBW0162-derived metabolites, and pathogencityThe molecular docking results indicated that the combination of harzianopyridone, harzianolide and anthraquinone

Keywords： anthraquinone     Botrytis cinerea     harzianolide     harzianopyridone     molecular docking     Trichoderma    

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Design, Synthesis, and Biological Activity of Novel Aromatic Amide Derivatives Containing Sulfide and Sulfone Substructures Article

Xuewen Hua, Nannan Liu, Sha Zhou, Leilei Zhang, Hao Yin, Guiqing Wang, Zhijin Fan, Yi Ma

Engineering 2020, Volume 6, Issue 5,   Pages 553-559 doi: 10.1016/j.eng.2019.09.011

Abstract: novel target compounds were designed and synthesized with nematicidal and fungicidal fluopyram as the molecularactivity, compound I-9 was discovered to have an excellent inhibitory rate, and a moleculardocking simulation was performed that can provide important guidance for the design and exploration

Keywords： Synthesis     Nematicidal activity     Fungicidal activity     Molecular docking    

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Reducing neighbor discovery latency in docking applications Research Articles

Shuai-zhao JIN, Zi-xiao WANG, Ya-bo DONG, Dong-ming LU

Frontiers of Information Technology & Electronic Engineering 2019, Volume 20, Issue 8,   Pages 1147-1164 doi: 10.1631/FITEE.1800412

Abstract: Neighbor discovery is important for docking applications, where mobile nodes communicate with static

Keywords： Neighbor discovery     Docking applications     Slot index synchronization     Mobility-assisted slot index synchronization    

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 1,   Pages 1-3 doi: 10.1007/s11705-021-2134-y

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 168-182 doi: 10.1007/s11705-021-2056-8

Abstract: In this work, computer-aided molecular design tools were developed to design optimal solvents to upgradeAs different property prediction models consist different levels of structural information, molecularDue to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular

Keywords： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 150-156 doi: 10.1007/s11684-013-0267-1

Abstract: Great efforts have been made to incorporate new information about the molecular landscape of gliomas

Keywords： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 147-149 doi: 10.1007/s11684-013-0274-2

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Advances in Molecular Electronics: A Brief Review Review

Paven Thomas Mathew, Fengzhou Fang

Engineering 2018, Volume 4, Issue 6,   Pages 760-771 doi: 10.1016/j.eng.2018.11.001

Abstract:

The field of molecular electronics, also known as moletronics, deals with the assembly of molecularNovel research has been performed in developing electrical-equivalent molecular components.Since there is a need to reduce the size of the silicon chip, attaining such technology at the molecularAlthough the experimental verification and modeling of molecular devices present a daunting task, vitalThis article combines an overview of various molecular components, such as molecular transistors, diodes

Keywords： Moletronics     Molecular transistor     Molecular diode     Molecular capacitor     Molecular wire     Graphene    

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 250-256 doi: 10.1007/s11705-009-0281-7

Abstract: According to the elemental analysis, molecular weight and H-NMR data, average molecular structures ofconformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by moleculardynamic simulation, and the molecular size was gotten via the radius of gyration analysis.With molecular weight increasing, the molecular size in vacuum and toluene solution also increased.Thus, the molecular size in toluene solution was larger than that in vacuum.

Keywords： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

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Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Frontiers of Chemical Science and Engineering 2023, Volume 18, Issue 1, doi: 10.1007/s11705-023-2375-z

Abstract: Decalin is considered as an important compound of high-energy-density endothermic fuel, which is an ideal on-board coolant for thermal management of advanced aircraft. However, decalin contains two isomers with a tunable composition, and their effects on the pyrolysis performance, such as the heat sink and coking tendency have not been demonstrated. Herein, we investigated the pyrolysis of decalin isomers, i.e., cis-decalin, trans-decalin and their mixtures (denoted as mix-decalin), in order to clarify the effects of the cis-/trans-structures on the pyrolysis performance of decalin fuels. The pyrolysis results confirmed that conversion of the tested fuels (600–725 °C, 4 MPa) decreased in the order cis-decalin > mix-decalin > trans-decalin. Detailed analyses of the pyrolysis products were used to compare the product distributions from cis-decalin, mix-decalin and trans-decalin, and the yields of some typical components (such as cyclohexene, 1-methylcyclohexene, benzene and toluene) showed significant differences, which could be ascribed to deeper cracking of cis-decalin. Additionally, the heat sinks and coking tendencies of the decalins decreased in the order cis-decalin > mix-decalin > trans-decalin. This work demonstrates the relationship between the cis/trans structures and the pyrolysis performance of decalin, which provides a better understanding of the structure-activity relationships of endothermic hydrocarbon fuels.

Keywords： endothermic fuel     decalin     pyrolysis     heat sink     molecular structure    

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Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 11, doi: 10.1007/s11783-023-1740-y

Abstract:

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

Keywords： Fluorinated alcohol     Carbon nanotube     Molecular simulation     Fluorine modified    

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Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 4,   Pages 456-463 doi: 10.1007/s11705-013-1357-y

Abstract: adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular

Keywords： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

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Title Author Date Type Operation

Molecular simulation of the interaction mechanism between CodY protein and DNA in

Linchen Yuan, Hao Wu, Yue Zhao, Xiaoyu Qin, Yanni Li

Journal Article

Synthesis, molecular docking and antibacterial evaluation of 2-(4-(4-aminophenylsulfonyl)phenylamino)

Palanisamy RAVICHANDIRAN, Dhanaraj PREMNATH, Samuel VASANTHKUMAR

Journal Article

Rational Design, Over-expression and Characterization of a Novel Staphylokinase with Lower Tendency of Polymerization

Song Gang,Yu Min,Mo Wei,Song Houyan

Journal Article

Triggering the biocontrol of

Kandasamy SARAVANAKUMAR, Zhixiang LU, Hai XIA, Meng WANG, Jianan SUN, Shaoqing WANG, Qiang-qiang WANG, Yaqian LI, Jie CHEN

Journal Article

Design, Synthesis, and Biological Activity of Novel Aromatic Amide Derivatives Containing Sulfide and Sulfone Substructures

Xuewen Hua, Nannan Liu, Sha Zhou, Leilei Zhang, Hao Yin, Guiqing Wang, Zhijin Fan, Yi Ma

Journal Article

Reducing neighbor discovery latency in docking applications

Shuai-zhao JIN, Zi-xiao WANG, Ya-bo DONG, Dong-ming LU

Journal Article

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Journal Article

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Journal Article

Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Journal Article

Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Journal Article

Advances in Molecular Electronics: A Brief Review

Paven Thomas Mathew, Fengzhou Fang

Journal Article

Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

Journal Article

Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Journal Article

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Journal Article

Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

Journal Article