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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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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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Information gathering and processing with fluorescent molecules

Brian DALY,Jue LING,A. Prasanna de SILVA

Frontiers of Chemical Science and Engineering 2014, Volume 8, Issue 2,   Pages 240-251 doi: 10.1007/s11705-014-1432-z

Abstract: Molecular information gathering and processing — a young field of applied chemistry — is undergoing goodWe then examine molecular emulation of various Boolean logic gates carrying one, two or three inputs.Special systems, such as ‘lab-on-a-molecule’ and molecular keypad locks, also receive attention.

Keywords： molecular logic     molecular computation     molecular sensor     fluorescent molecular device     fluorescent sensor    

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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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Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular

Frontiers of Mechanical Engineering 2021, Volume 16, Issue 3,   Pages 570-579 doi: 10.1007/s11465-021-0642-6

Abstract: The interfacial wear between silicon and amorphous silica in water environment is critical in numerous applications. However, the understanding regarding the micro dynamic process is still unclear due to the limitations of apparatus. Herein, reactive force field simulations are utilized to study the interfacial process between silicon and amorphous silica in water environment, exploring the removal and damage mechanism caused by pressure, velocity, and humidity. Moreover, the reasons for high removal rate under high pressure and high velocity are elucidated from an atomic perspective. Simulation results show that the substrate is highly passivated under high humidity, and the passivation layer could alleviate the contact between the abrasive and the substrate, thus reducing the damage and wear. In addition to more Si-O-Si bridge bonds formed between the abrasive and the substrate, new removal pathways such as multibridge bonds and chain removal appear under high pressure, which cause higher removal rate and severer damage. At a higher velocity, the abrasive can induce extended tribochemical reactions and form more interfacial Si-O-Si bridge bonds, hence increasing removal rate. These results reveal the internal cause of the discrepancy in damage and removal rate under different conditions from an atomic level.

Keywords： silicon     ReaxFF     molecular dynamics     friction     damage    

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Molecular classification of non-small-cell lung cancer: diagnosis, individualized treatment, and prognosis

Yue Yu, Jie He

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 157-171 doi: 10.1007/s11684-013-0272-4

Abstract: Molecular biology techniques, particularly gene expression microarrays, proteomics, and next-generationsequencing, have recently been developed to facilitate effectively its molecular classification.The underlying etiology, pathogenesis, therapeutics, and prognosis of NSCLC based on an improved molecularThis review focuses on the molecular classification of NSCLC based on gene expression microarray technology

Keywords： non-small-cell lung cancer     molecular typing     individualized medicine     molecular-targeted therapy     gene expression    

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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: During these periods, one of the most important keys is the molecular property prediction models associatingmolecular structures with product properties.combining quantum mechanics and quantitative structure-property relationship is established for fast molecularIn the first step, a database is created for collections of basic molecular information; in the secondThe whole framework has been carried out within a molecular property prediction toolbox.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction    

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Genetic study and molecular breeding for high phosphorus use efficiency in maize

Dongdong LI, Meng WANG, Xianyan KUANG, Wenxin LIU

Frontiers of Agricultural Science and Engineering 2019, Volume 6, Issue 4,   Pages 366-379 doi: 10.15302/J-FASE-2019278

Abstract: dissecting the genetic architecture of crop PUE, mining related quantitative trait loci (QTL) and using molecularIn this review, molecular and phenotypic characteristics of maize inbred lines with high PUE, relatedstrategy applying genomic selection as the core, and integrating the existing genetic information and molecular

Keywords： maize     phosphorus use efficiency     quantitative trait loci     genetic study     molecular breeding     genomic selection    

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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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Title Author Date Type Operation

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

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

Information gathering and processing with fluorescent molecules

Brian DALY,Jue LING,A. Prasanna de SILVA

Journal Article

Molecular alterations and clinical relevance in esophageal squamous cell carcinoma

Li Shang, Mingrong Wang

Journal Article

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular

Journal Article

Molecular classification of non-small-cell lung cancer: diagnosis, individualized treatment, and prognosis

Yue Yu, Jie He

Journal Article

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

Journal Article

Genetic study and molecular breeding for high phosphorus use efficiency in maize

Dongdong LI, Meng WANG, Xianyan KUANG, Wenxin LIU

Journal Article

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

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

Journal Article