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

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, molecularsignature descriptor was used as a common platform to formulate the design problem.Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided moleculardesign problem increases with the height of signatures.

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

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Multiscale process systems engineering—analysis and design of chemical and energy systems from moleculardesign up to process optimization

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 137-140 doi: 10.1007/s11705-021-2135-x

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of flotation reagents—study on relationship between structure and property of flotation reagents and moleculardesign

Wang Dianzuo,Yao Guocheng

Strategic Study of CAE 2011, Volume 13, Issue 3,   Pages 4-11

Abstract: between structure and property of flotation reagents, and discussed the hisftory and new progress on moleculardesign of flotation reagents.

Keywords： mineral processing     flotation reagents     structure and property     molecular design    

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

Song Gang,Yu Min,Mo Wei,Song Houyan

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

Abstract: The computer model of staphylokinase dimer provides a template for the design of improved staphylokinaseThe 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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Qian Xuesen and Materials Design

Yu Qiao

Strategic Study of CAE 2002, Volume 4, Issue 5,   Pages 1-6

Abstract: brief introduction of the ideas, theories, hierarchical structure, methods, and systems of materials designAfter a sustained effort contributed by the “863” Program expert team, materials design has

Keywords： Qian Xuesen     materials design     atom and molecular engineering     materials science and materials technology    

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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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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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Rational Design of and Mechanism Insight into an Efficient Antifreeze Peptide for Cryopreservation

Haishan Qi,Yihang Gao,Lin Zhang,Zhongxin Cui,Xiaojie Sui,Jianfan Ma,Jing Yang,Zhiquan Shu,Lei Zhang,

Engineering doi: 10.1016/j.eng.2023.01.015

Abstract: Here, we propose a novel design method based on an in-depth investigation of repetitive motifs in variousA mutation analysis and molecular dynamics (MD) simulations indicated that the Thr6 and Asn8 residues

Keywords： Antifreeze peptides     Evolution analysis     Ice recrystallization inhibition     Molecular dynamics simulation    

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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 molecularsimulation results elucidated the effect of the ligand chain length, which is beneficial for the rational design

Keywords： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

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Molecular alterations and clinical relevance in esophageal squamous cell carcinoma

Li Shang, Mingrong Wang

Frontiers of Medicine 2013, Volume 7, Issue 4,   Pages 401-410 doi: 10.1007/s11684-013-0286-y

Abstract: Molecular classification will be useful for subtyping esophageal tumors or precancerous lesions to improveIn this review, we summarize the findings in investigating the molecular alterations and clinical relevance

Keywords： esophageal squamous cell carcinoma (ESCC)     early detection     molecular classification     molecular markers    

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Title Author Date Type Operation

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

Journal Article

Multiscale process systems engineering—analysis and design of chemical and energy systems from moleculardesign up to process optimization

Journal Article

of flotation reagents—study on relationship between structure and property of flotation reagents and moleculardesign

Wang Dianzuo,Yao Guocheng

Journal Article

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

Song Gang,Yu Min,Mo Wei,Song Houyan

Journal Article

Qian Xuesen and Materials Design

Yu Qiao

Journal Article

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

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

Rational Design of and Mechanism Insight into an Efficient Antifreeze Peptide for Cryopreservation

Haishan Qi,Yihang Gao,Lin Zhang,Zhongxin Cui,Xiaojie Sui,Jianfan Ma,Jing Yang,Zhiquan Shu,Lei Zhang,

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

Molecular alterations and clinical relevance in esophageal squamous cell carcinoma

Li Shang, Mingrong Wang

Journal Article