共查询到18条相似文献,搜索用时 129 毫秒
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中药补气与活血分子作用机理的计算机模拟 总被引:2,自引:0,他引:2
采用分子相似性分析、分子对接和生物网络技术等计算机模拟方法对治疗冠心病的中药活血与补气的分子作用机理进行研究. 结果表明, 计算机模拟方法可以体现化合物的结构差异, 并提示中药中化学成分与相关靶标相互作用的分子机理, 而生物网络的构建和分析可以将化学成分的聚类、差异, 以及有效成分与相关靶标的复杂分子作用机理可视化. 相似文献
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糖苷酶作为一种重要的生物催化剂,在工业生物催化领域有着广阔的应用前景。但天然糖苷酶存在催化活性低、热稳定性和底物选择性差等缺点,严重限制了它在规模化生产中的推广应用。近年,有关糖苷酶催化机制与结构功能关系的研究备受关注,特别是计算机辅助酶设计在相关研究领域发挥着越来越重要的作用。本文综述了糖苷酶分子设计改造过程中应用的计算机辅助方法:包括同源比对、分子对接以及动力学模拟;系统阐述了这些计算方法在糖苷酶的结构与功能关系解析、酶催化分子机制、酶催化性能改造方面的应用现状。通过对上述方法的深入分析可以预见,计算机辅助方法将成为糖苷酶分子设计改造的重要手段,并且开发智能精准的计算分析方法将成为加快酶分子定向改造的新发展趋势。 相似文献
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药物分子设计和核酸的分子识别分析 总被引:7,自引:0,他引:7
分子识别分析理论应用于药物分子设计是新药开发的要求,也是分析化学一个极具潜力的发展方向,分子识别分析不仅为药物分子设计提供了生物大分子的组成,结构基基本信息,还为了解药物分子与生物大分子相互作用位点及作用方式提供了模型,本文评述了与药物分子设计中有关的核酸物质的分子识别分析,它们是设计好的抗癌药物的基础。 相似文献
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DNA分子构成及其分析测定方法 总被引:6,自引:0,他引:6
陈鸿琪 《理化检验(化学分册)》1999,35(12):568-570,573
DNA是生物体主要的遗传物质,有关DNA的研究是揭示生物遗传奥秘的基础。在对DNA的分子构型-双螺旋结构及NDA分子组成分析的基础上,探讨了DNA的某些性质,论述了DNA分析测定方法的发展过程,介绍了近几年来国际国内对DNA分析测定的新成果及发展方向。 相似文献
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计算机分子模拟在分子印迹技术中的应用 总被引:1,自引:0,他引:1
传统的分子印迹技术对模板分子、功能单体、交联剂、致孔剂等的筛选往往依靠经验,常通过反复实验对合成条件进行优化,存在实验周期长、耗材量大等问题。计算机分子模拟技术的应用在实验过程中起到可预见性指导作用,可以实现精准识别位点的裁制、识别驱动力的设计,通过结合能等物化特征参数计算优化识别体系的稳定性,从而合理选择模板分子、功能单体、交联剂、致孔剂,优化聚合条件,以提高聚合物识别特异性和亲和力,缩短实验周期,更符合绿色化学的理念。本文简单介绍了计算机分子模拟技术,重点对其在分子印迹技术中的指导作用进行了综述,并对其在分子印迹技术中的应用进行了展望。 相似文献
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Modern computer processors are based on semiconductor logic gates connected to each other in complex circuits. This study contributes to the development of a new class of connectable logic gates made of DNA in which the transfer of oligonucleotide fragments as input/output signals occurs upon hybridization of DNA sequences. The DNA strands responsible for a logic function form associates containing immobile DNA four‐way junction structures when the signal is high and dissociate into separate strands when the signal is low. A basic set of logic gates (NOT, AND, and OR) was designed. Two NOT gates, two AND gates, and an OR gate were connected in a network that corresponds to an XOR logic function. The design of the logic gates presented here may contribute to the development of the first biocompatible molecular computer. 相似文献
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Madhuprasad Mahesh P. Bhat Ho‐Young Jung Dusan Losic Mahaveer D. Kurkuri 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(18):6148-6178
Computers have become smarter, smaller, and more efficient due to the downscaling of silicon‐based components. Top‐down miniaturisation of silicon‐based computer components is fast reaching its limitations because of physical constraints and economical non‐feasibility. Therefore, the possibility of a bottom‐up approach that uses molecules to build nano‐sized devices has been initiated. As a result, molecular logic gates based on chemical inputs and measurable optical outputs have captured significant attention very recently. In addition, it would be interesting if such molecular logic gates could be developed by making use of ion sensors, which can give significantly sensitive output information. This review provides a brief introduction to anion receptors, molecular logic gates, a comprehensive review on describing recent advances and progress on development of ion receptors for molecular logic gates, and a brief idea about the application of molecular logic gates. 相似文献
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A molecular theory of the dynamics of solvation of an ion in a dense dipolar liquid is presented. The theory is based on an
extended hydrodynamic approach that properly includes the interparticle correlations that are present at molecular length
scales. The effects of the solvent inertial and viscoelastic responses are also included consistently. Numerical studies reveal
rich relaxation behaviour such as short-time oscillations followed by a slow long-time decay. The results are in semi-quantitative
agreement with recent computer simulation studies. 相似文献
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van Gunsteren WF Bakowies D Baron R Chandrasekhar I Christen M Daura X Gee P Geerke DP Glättli A Hünenberger PH Kastenholz MA Oostenbrink C Schenk M Trzesniak D van der Vegt NF Yu HB 《Angewandte Chemie (International ed. in English)》2006,45(25):4064-4092
Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling. 相似文献
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Abstract The field of computer graphics has played an important role in the advancement of structural molecular biology and in the development of structure-based drug design. This article will provide a brief background on the development of this technology, and then focus on the current trends and future directions in molecular graphics and how they will impact the practice of molecular modeling and design. Specific areas that will be covered include: 1) the development of surface and volume based representations of molecular properties and interactions; 2) new approaches to modeling flexible and multi-component structures, and 3) the impact of object-oriented graphics-based programming and the rapidly growing use of network based computing. 相似文献
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The completion of the Human Genome Project, the growing effort on proteomics, and the Structural Genomics Initiative have recently intensified the attention being paid to reliable computer docking programs able to identify molecules that can affect the function of a macromolecule through molecular complexation. We report herein an automated computer docking program, EUDOC, for prediction of ligand-receptor complexes from 3D receptor structures, including metalloproteins, and for identification of a subset enriched in drug leads from chemical databases. This program was evaluated from the standpoints of force field and sampling issues using 154 experimentally determined ligand-receptor complexes and four "real-life" applications of the EUDOC program. The results provide evidence for the reliability and accuracy of the EUDOC program. In addition, key principles underlying molecular recognition, and the effects of structural water molecules in the active site and different atomic charge models on docking results are discussed. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1750-1771, 2001 相似文献