分子印迹技术研究进展

分子印迹技术是近些年来快速发展的一种高选择性分离及分子识别技术,由该技术制备的具有分子特异识别功能的高分子材料称为分子印迹聚合物。本文就其基本原理、方法及其在天然产物分离、食品检测、仿生传感、固相萃取、抗体与受体模拟领域的应用与研究进行综述。     

Information gathering and processing with fluorescent molecules

Molecular information gathering and processing — a young field of applied chemistry — is undergoing good growth. The progress is occurring both in terms of conceptual development and in terms of the strengthening of older concepts with new examples. This review critically surveys these two broad avenues. We consider some cases where molecules emulate one of the building blocks of electronic logic gates. We then examine molecular emulation of various Boolean logic gates carrying one, two or three inputs. Some single-input gates are popular information gathering devices. Special systems, such as ‘lab-on-a-molecule’ and molecular keypad locks, also receive attention. A situation deviating from the Boolean blueprint is also discussed. Some pointers are offered for maintaining the upward curve of the field.     

聚酰胺酰亚胺的分子模拟

用COMPASS分子力场对一种具有特殊结构的聚酰胺酰亚胺（PAI）分子体系进行了分子模拟。先运用密度泛函理论（DFT）方法（PW91）研究了PAI单体的几何结构和电子结构,模拟结果表明,单体结构非平面。然后建立了非晶型的PAI周期性结构,运用分子动力学和分子力学法对其热性能、溶解性能和机械性能进行了研究。     

Athabasca油砂沥青中重组分的分子模拟

利用分子模拟技术对加拿大Athabasca油砂沥青超临界萃取分馏残渣组分的化学分子结构进行了研究，首先选用长度不同的桥链构建了其三维平均结构，然后采用分子力学(MM)和分子动力学(MD)方法得到能量最低也即最稳定的构象.研究发现，即使分子的二维结构相同，其三维结构差别也很大，由此可见仅用二维模型来表征重质油大分子的结构和物理化学性质远远不够.另外，分子模拟还可以预测沥青质残渣中最有可能存在的桥链长度.Athabasca沥青残渣组分中长度为C5到C7的桥链存在的可能性最大，而C1和C2桥链则由于其总能量相对较高，存在的可能性较小.     

分子筛构-效关系的分子模拟研究进展

综述了分子模拟技术在探索分子筛(包括微孔分子筛、介孔分子筛、中微双孔分子筛等)的微观结构及构-效关系方面的国内外研究进展,进而合理分析和预测了分子模拟技术在研究具有中孔孔道优势、大的比表面积、强酸性和高水热稳定性的新型中微双孔分子筛的微观结构及构-效关系中的重要性和可行性。     

分子印迹技术的研究与应用

分子印迹技术是一种制备具有分子识别功能的聚合物的新技术,介绍了分子印迹技术的基本原理与印迹聚合物的制备方法,综述了该技术在传感器、色谱、固相萃取、药物手性分离方面的研究与应用,并对未来的发展方向进行了展望。     

NPT系综分子动力学模拟水的密度和扩散系数

采用常温常压(NPT)系综分子动力学方法模拟了298.15K、0.1013MPa条件下水的密度和自扩散系数,模拟结果与实验值一致,相对误差分别为1.74%和3.83%。     

分子模拟在分子印迹技术中的应用

分子模拟是近年来发展起来的一门新兴的计算化学技术.它在辅助物质设计和分子结构理解方面取得的显著成绩使得它在其他领域中有着越来越广泛的应用.综述了分子模拟在分子印迹技术中的应用.     

分子钳化学研究的新进展

分子钳化学是当今化学学科研究的热点之一.介绍了分子钳化合物的结构、应用及新进展,重点综述了分子钳化合物的合成、分子钳对手性分子及阴离子的识别作用、分子钳对中性分子的识别作用,并对其应用前景进行了展望,期望能在医药学、生命科学、材料科学、环境科学、分子器件、生物传感器、仿生催化及分析分离科学中得到更广泛的应用.     

分子印迹技术在甾类物质识别和分析中的应用

分子印迹技术在甾类分子识别和分析中的应用及取得的进展。     

PE-UHMW分子量及其分布表征技术进展

针对常规分子量表征手段很难用于超高分子量聚乙烯(PE–UHMW)的分子量测试现状,综述了PE–UHMW分子量分布及其大小测试方法。PE–UHMW分子量分布可以通过以下方式实现:利用不同温度时溶解性不同实现分离,利用凝胶色谱柱实现分离,利用运动速度与分子量之间的关系实现分离。PE–UHMW分子量测试目前主要有黏度法、凝胶色谱连用技术、流变仪法等,其中黏度法在实际生产中得到了广泛应用,但这种方法重复性差,其可靠性和准确性还不稳定。     

A Study on the Effect of the Substituent against PAK4 Inhibition Using In Silico Methods

The intrinsic inductive properties of atoms or functional groups depend on the chemical properties of either electron-withdrawing groups (EWGs) or electron-donating groups (EDGs). This study aimed to evaluate in silico methods to determine whether changes in chemical properties of the compound by single atomic substitution affect the biological activity of target proteins and whether the results depend on the properties of the functional groups. We found an imidazo[4,5-b]pyridine-based PAK4 inhibitor, compound 1, as an initial hit compound with the well-defined binding mode for PAK4. In this study, we used both experimental and in silico methods to investigate the effect of atomic substitution on biological activity to optimize the initial hit compound. In biological assays, in the case of EWG, as the size of the halogen atom became smaller and the electronegativity increased, the biological activity IC₅₀ value ranged from 5150 nM to inactive; in the case of EDG, biological activity was inactive. Furthermore, we analyzed the interactions of PAK4 with compounds, focusing on the hinge region residues, L398 and E399, and gatekeeper residues, M395 and K350, of the PAK4 protein using molecular docking studies and fragment molecular orbital (FMO) methods to determine the differences between the effect of EWG and EDG on the activity of target proteins. These results of the docking score and binding energy did not explain the differences in biological activity. However, the pair-interaction energy obtained from the results of the FMO method indicated that there was a difference in the interaction energy between the EWG and EDG in the hinge region residues, L398 and E399, as well as in M395 and K350. The two groups with different properties exhibited opposite electrostatic energy and charge transfer energy between L398 and E399. Additionally, we investigated the electron distribution of the parts interacting with the hinge region by visualizing the molecular electrostatic potential (MEP) surface of the compounds. In conclusion, we described the properties of functional groups that affect biological activity using an in silico method, FMO.     

Nickel(II)‐imprinted monolithic columns for selective nickel recognition

Ni²⁺‐imprinted monolithic column was prepared for the removal of nickel ions from aqueous solutions. N‐Methacryloyl‐L ‐histidine was used as a complexing monomer for Ni²⁺ ions in the preparation of the Ni²⁺‐imprinted monolithic column. The Ni²⁺‐imprinted poly(hydroxyethyl methacrylate‐N‐methacryloyl‐L ‐histidine) (PHEMAH) monolithic column was synthesized by bulk polymerization. The template ion (Ni²⁺) was removed with a 4‐(2‐pyridylazo) resorcinol (PAR):NH₃? NH₄Cl solution. The water‐uptake ratio of the PHEMAH–Ni²⁺ monolith increased compared with PHEMAH because of the formation of nickel‐ion cavities in the polymer structure. The adsorption of Ni²⁺ ions on both the PHEMAH–Ni²⁺ and PHEMAH monoliths were studied. The maximum adsorption capacity was 0.211 mg/g for the PHEMAH–Ni²⁺ monolith. Fe³⁺, Cu²⁺, and Zn²⁺ ions were used as competitive species in the selectivity experiments. The PHEMAH–Ni²⁺ monolithic column was 268.8, 25.5, and 10.4 times more selective than the PHEMAH monolithic column for the Zn²⁺, Cu²⁺, and Fe³⁺ ions, respectively. The PHEMAH–Ni²⁺ monolithic column could be used repeatedly without a decrease in the Ni²⁺ adsorption capacity. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Direct nanolayer preparation of molecularly imprinted polymers immobilized on multiwalled carbon nanotubes as a surface-recognition sites and their characterization

Molecular imprinting is a method for making artificial receptor sites in a polymer. This article reports the direct nanolayer immobilization of molecularly imprinted polymers (MIPs) on hydroxyl-functionalized multiwalled carbon nanotubes (MWCNTs) without any binder to improve their characteristics. MIPs were formed for hydrochlorothiazide (HCT) as a template on the surface of the MWCNTs with methacrylic acid (functional monomer) and ethylene glycol dimethacrylate (crosslinking agent) with a thermal polymerization technique. The morphology and stability of the immobilized molecularly imprinted polymers on the surface of multiwalled carbon nanotubes (MIPCNTs) was characterized with scanning electron microscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The resulting MIPCNTs demonstrated favorable selectivity, good stability, and a higher adsorption capacity for the template molecule (93.0 μg/mg) compared to products created by bulk polymerization. The adsorption kinetics of HCT at the surface of the MIPCNTs was in agreement with the second-order rate equation. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012     

高分子溶液中分子模拟技术的研究进展

综述了近年来高分子溶液领域的分子模拟研究进展。介绍了国内外研究者基于分子动力学法(MD)和蒙特卡洛(MC)法对高分子溶液的相形为,溶解动力学性质以及流变性质的模拟。同时还介绍了利用分子模拟技术对高分子溶液进行的一些新的研究方向。     

气体在水中的分子动力学模拟

采用分子动力学（ＭＤ）模拟的方法在常温及工业应用背景条件下对ＣＨ４、ＮＨ３、ＣＯ２、Ｏ２这些气体在水中的结构及扩散情形进行了研究。ＭＤ模拟可以为这些涉及到气体在水中的工业应用情形的机理提供分子水平的解释,同时ＭＤ模拟还可为一些不易实验测定扩散性质的体系提供工程初步设计和过程开发所需的数据。     

分子量及分布与高分子材料性能之间的联系

分子量、分子量分布是高分子材料最基本的结构参数之一,高分子材料的许多性能与分子量、分子量分布有关,分子量对聚合物材料的力学性能以及加工性能有重要的影响。     

分子模拟在聚合物膜研究中的应用

简要回顾了近15年来分子模拟在各种聚合物膜研究中的应用,分析了它为宏观实验现象提供的新解释以及给聚合物膜的改性和设计研究工作带来的新思路,同时也对当前计算条件下模拟中存在的问题进行了探讨。     

Molecular imprinting polymers for the separation of toluic acid isomers

Molecular imprinting polymers (MIPs) were prepared with styrene, 4‐vinyl pyridine, and divinylbenzene for the separation of toluic acid isomers. The uptake and selectivity were investigated, with respect to how they were governed by the swelling degree of a soft MIP that contained a small amount of crosslinker. The optimum swelling range led to high uptake and the easy removal of the template without sacrificing the selectivity, which was controlled by the shape and size of the imprinting cavity under the same functional monomer, to the guest molecule. The original imprinting cavities were reversibly maintained within the range of 200% swelling and shrinking of MIPs throughout the template extraction. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 96: 650–654, 2005