资源类型

期刊论文 177

会议视频 3

年份

2024 1

2023 14

2022 16

2021 16

2020 17

2019 9

2018 14

2017 13

2016 6

2015 12

2014 6

2013 9

2012 4

2011 6

2010 11

2009 4

2008 7

2007 8

2002 1

2000 1

展开 ︾

关键词

分子对接 2

分子成像 2

分子设计 2

分子诊断 2

合成 2

定点突变 2

绿色化工 2

Heterodera glycines 1

ATP荧光检测 1

FLT3抑制剂 1

MERS-CoV 1

SNP基因分型芯片 1

circRNA 1

丝孢堆黑粉菌 1

临床可行性 1

临床型乳房炎 1

主-客体化学 1

主–客体络合 1

二聚体 1

展开 ︾

检索范围：

排序： 展示方式：

Comparison between two commercial uranium resins and a uranyl sulphate imprinted resin based on self-assembling MIT

LIU Yaochi, XU Wei, XU Weijian, LIU Hanmao, ZHANG Xiaowen

《化学科学与工程前沿（英文）》 2007年 第1卷 第4期   页码 327-331 doi: 10.1007/s11705-007-0059-8

摘要： In recent years, resins prepared via molecular imprinting technology have received considerable attention owing to their recognition and selective adsorption. This paper deals with the comparative investigation between a uranyl sulphate imprinted ion-exchange based on self-assembling molecular imprinting technology and two kinds of commercial uranium resins (the medium pore resin D263 and strong base resin 201×7). The studies were focused on their kinetics performance, adaptability toward pH, and performance of saturation and elution in laboratory-scale column. The results show that the imprinted ion exchange resin has the fast kinetics, high adaptability toward pH, and good adsorption and elution performance.

关键词： saturation     molecular imprinting     imprinting technology     adaptability     commercial    

HTML PDF 收藏

Surface molecularly imprinted polymers for solid-phase extraction of (--)-epigallocatechin gallate from toothpaste

Yunling Gao,Ying Hu,Kejian Yao

《化学科学与工程前沿（英文）》 2015年 第9卷 第4期   页码 467-478 doi: 10.1007/s11705-015-1526-2

摘要： Surface molecularly imprinted polymers (SMIPs) have been synthesized to selectively determine (−)-epigallocatechin gallate in aqueous media. SMIPs were prepared using a surface grafting copolymerization method on a functionalized silica gel modified with -cyclodextrin and vinyl groups. The morphology and composition of the SMIPs were investigated by scanning electron microscopy, Fourier transform-infrared spectroscopy and thermogravimetric analysis. In addition, the molecular binding capacity, recognition properties and selectivity of the SMIPs were evaluated. The imprinted polymers were found to have a highly specific recognition and binding capacity for (−)-epigallocatechin gallate in aqueous media which is the result of the hydrophobic properties of the -cyclodextrin and the hydrogen-bonding interactions of methacrylic acid. The SMIPs were successfully employed as solid-phase extraction adsorbents prior to the HPLC determination of (−)-epigallocatechin gallate in toothpaste. The HPLC analysis had a linear dynamic range of 0.5–50.0 µg?mL with a correlation coefficient of 0.9998 and the recoveries ranged from 89.4% to 97.0% with relative standard deviations less than 4.8%. The limit of detection and limit of quantification were 0.17 and 0.33 µg?mL , respectively. The method provides a promising approach for the preparation of selective materials for the purification and determination of complex samples.

关键词： β-cyclodextrin     (−)-epigallocatechin gallate     surface molecular imprinting     solid-phase extraction    

HTML PDF 收藏

Ionically Imprinting-Based Copper (Ⅱ) Label-Free Detection for Preventing Hearing Loss Article

Huan Wang, Hui Zhang, Xiaoli Zhang, Hong Chen, Ling Lu, Renjie Chai

《工程（英文）》 doi: 10.1016/j.eng.2023.09.001

摘要：

Copper is a microelement with important physiological functions in the body. However, the excess copper ion (Cu2+) may cause severe health problems, such as hair cell apoptosis and the resultant hearing loss. Therefore, the assay of Cu2+ is important. We integrate ionic imprinting technology (IIT) and structurally colored hydrogel beads to prepare chitosan-based ionically imprinted hydrogel beads (IIHBs) as a low-cost and high-specificity platform for Cu2+ detection. The IIHBs have a macroporous microstructure, uniform size, vivid structural color, and magnetic responsiveness. When incubated in solution, IIHBs recognize Cu2+ and exhibit a reflective peak change, thereby achieving label-free detection. In addition, benefiting from the IIT, the IIHBs display good specificity and selectivity and have an imprinting factor of 19.14 at 100 lmol∙L–1. These features indicated that the developed IIHBs are promising candidates for Cu2+ detection, particularly for the prevention of hearing loss.

关键词： Structural color     Microfluidics Ionic imprinting     Label-free detection     Hearing loss    

HTML PDF 收藏

Selective removal of Cu(II) from contaminated water using molecularly imprinted polymer

QI Jingyao, LI Xin, LI Ying, ZHU Jianhua, QIANG Liangsheng

《化学科学与工程前沿（英文）》 2008年 第2卷 第1期   页码 109-114 doi: 10.1007/s11705-008-0019-y

摘要： A synthetic molecularly imprinted polymer (MIP) was prepared by noncovalent imprinting technique for the selective removal of Cu from aqueous solutions. In the preparation of imprinted polymer, Cu was used as the template, oleic acid as the functional monomer and divinylbenzene as the cross-linker. The surface morphologies and characteristics of the MIP were determined by BET, scanning electron microscopy (SEM), FTIR and energy dispersive X-ray spectrometer (EDS). The proper adsorption and selective recognition ability of the MIP were studied by an equilibrium-adsorption method. In general, the removal efficiency of Cu increased rapidly with pH from 2 to 7 and decreased at a pH 8. The removal efficiency of Cu increased with temperature from 25°C to 50°C. Competitive adsorption studies showed that the coexisting cations have no obvious influence on the adsorption of Cu. In addition, the variation in the adsorption ability of the MIP that was repeatedly used was investigated, and it showed excellent reproducibility.

关键词： synthetic     divinylbenzene     noncovalent imprinting     imprinting technique     temperature    

HTML PDF 收藏

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年 第16卷 第1期   页码 1-3 doi: 10.1007/s11705-021-2134-y

HTML PDF 收藏

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

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

HTML PDF 收藏

Progress on molecular biomarkers and classification of malignant gliomas

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 150-156 doi: 10.1007/s11684-013-0267-1

摘要：

Gliomas are the most common primary intracranial tumors in adults. Anaplastic gliomas (WHO grade III) and glioblastomas (WHO grade IV) represent the major groups of malignant gliomas in the brain. Several diagnostic, predictive, and prognostic biomarkers for malignant gliomas have been reported over the last few decades, and these markers have made great contributions to the accuracy of diagnosis, therapeutic decision making, and prognosis of patients. However, heterogeneity in patient outcomes may still be observed, which highlights the insufficiency of a classification system based purely on histopathology. Great efforts have been made to incorporate new information about the molecular landscape of gliomas into novel classifications that may potentially guide treatment. In this review, we summarize three distinctive biomarkers, three most commonly altered pathways, and three classifications based on microarray data in malignant gliomas.

关键词： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

HTML PDF 收藏

Molecular classification and molecular targeted therapy of cancer

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 147-149 doi: 10.1007/s11684-013-0274-2

HTML PDF 收藏

分子电子学的发展 Review

Paven Thomas Mathew, 房丰洲

《工程（英文）》 2018年 第4卷 第6期   页码 760-771 doi: 10.1016/j.eng.2018.11.001

摘要：

分子电子学（moletronics）是用分子作为单元对分子电子学器件进行装配。这是一个包含物理、化学、材料科学及工程等学科的多学科交叉领域。分子电子学致力于使硅元件尺寸进一步减小。科学家已经在等效分子器件方面进行了诸多探索性研究。分子电子学在电子以及光子应用中逐渐产生影响，如导电聚合物、光色材料、有机超导体、电致变色材料等。为了满足减小硅片尺寸的需求，研究人员有必要将这种新型技术引入到分子层面。虽然分子层面仪器的实验验证和建模分析是一项艰巨的任务，但分子电子学领域依然出现了突破性进展。本文将对不同分子器件和潜在的适用于不同器件的分子应用结合起来进行讨论，如分子晶体管、分子二极管、分子电容、分子导线和分子绝缘体等。本文简要讨论未来的发展趋势以及介绍各种基于石墨烯已取得一定研究成果的分子仪器。

关键词： 分子电子学     分子晶体管     分子二极管     分子电容器     分子导线     石墨烯    

HTML PDF 收藏

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

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

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 250-256 doi: 10.1007/s11705-009-0281-7

摘要： Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55–0.70 nm in vacuum and 0.60–0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum.

关键词： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

HTML PDF 收藏

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

《化学科学与工程前沿（英文）》 2023年 第18卷 第1期 doi: 10.1007/s11705-023-2375-z

摘要： 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.

关键词： endothermic fuel     decalin     pyrolysis     heat sink     molecular structure    

HTML PDF 收藏

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

《环境科学与工程前沿（英文）》 2023年 第17卷 第11期 doi: 10.1007/s11783-023-1740-y

摘要：

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

关键词： Fluorinated alcohol     Carbon nanotube     Molecular simulation     Fluorine modified    

HTML PDF 收藏

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

Lin ZHANG, Yan SUN

《化学科学与工程前沿（英文）》 2013年 第7卷 第4期   页码 456-463 doi: 10.1007/s11705-013-1357-y

摘要： Hydrophobic charge induction chromatography (HCIC) is a mixed-mode chromatography which is advantageous for high adsorption capacity and facile elution. The effect of the ligand chain length on protein behavior in HCIC was studied. A coarse-grain adsorbent pore model established in an earlier work was modified to construct adsorbents with different chain lengths, including one with shorter ligands (CL2) and one with longer ligands (CL4). The adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular dynamics simulations. The ligand chain length has a significant effect on both the probability and the irreversibility of the adsorption/desorption. Longer ligands reduced the energy barrier of adsorption, leading to stronger and more irreversible adsorption, as well as a little more unfolding of the protein. The simulation results elucidated the effect of the ligand chain length, which is beneficial for the rational design of adsorbents and parameter optimization for high-performance HCIC.

关键词： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

HTML PDF 收藏

Molecular alterations and clinical relevance in esophageal squamous cell carcinoma

null

《医学前沿（英文）》 2013年 第7卷 第4期   页码 401-410 doi: 10.1007/s11684-013-0286-y

摘要：

Esophageal squamous cell carcinoma (ESCC) is one of the most common types of gastrointestinal cancers, and the fourth leading cause of cancer-related deaths in China. Early detection and intervention in time may dramatically increase the survival of the patients by initiating treatment regimens during earlier stages of ESCC or even during precancerous stages. Molecular classification will be useful for subtyping esophageal tumors or precancerous lesions to improve current therapeutics or early intervention of the disease. In this review, we summarize the findings in investigating the molecular alterations and clinical relevance of ESCC.

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

HTML PDF 收藏

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

《机械工程前沿（英文）》 2021年 第16卷 第3期   页码 570-579 doi: 10.1007/s11465-021-0642-6

摘要： 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.

关键词： silicon     ReaxFF     molecular dynamics     friction     damage    

HTML PDF 收藏

标题 作者 时间 类型 操作

Comparison between two commercial uranium resins and a uranyl sulphate imprinted resin based on self-assembling MIT

LIU Yaochi, XU Wei, XU Weijian, LIU Hanmao, ZHANG Xiaowen

期刊论文

Surface molecularly imprinted polymers for solid-phase extraction of (--)-epigallocatechin gallate from toothpaste

Yunling Gao,Ying Hu,Kejian Yao

期刊论文

Ionically Imprinting-Based Copper (Ⅱ) Label-Free Detection for Preventing Hearing Loss

Huan Wang, Hui Zhang, Xiaoli Zhang, Hong Chen, Ling Lu, Renjie Chai

期刊论文

Selective removal of Cu(II) from contaminated water using molecularly imprinted polymer

QI Jingyao, LI Xin, LI Ying, ZHU Jianhua, QIANG Liangsheng

期刊论文

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

期刊论文

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

期刊论文

Progress on molecular biomarkers and classification of malignant gliomas

null

期刊论文

Molecular classification and molecular targeted therapy of cancer

null

期刊论文

分子电子学的发展

Paven Thomas Mathew, 房丰洲

期刊论文

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

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

期刊论文

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

期刊论文

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

期刊论文

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

Lin ZHANG, Yan SUN

期刊论文

Molecular alterations and clinical relevance in esophageal squamous cell carcinoma

null

期刊论文

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

期刊论文