共查询到20条相似文献,搜索用时 140 毫秒
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分子动力学模拟与自由能计算已经在化学、生物学与材料学等领域得到广泛的应用。然而,由于在传统分子动力学模拟的时间尺度内,体系很难跨越较高的自由能能垒,在相空间内的采样大大受限,采样困难使自由能计算难以收敛。增强采样是解决这一问题的有效途径,重要性采样方法就是其中一类。本文综述了四种广泛应用的重要性采样方法--伞状采样方法、metadynamics方法、自适应偏置力方法和温度加速分子动力学方法的原理和进展,其中重点概述了自适应偏置力方法的最新发展--扩展自适应偏置力方法和扩展广义自适应偏置力方法,并对这四种重要性采样方法的优缺点进行了比较。最后,讨论和展望了重要性采样与自由能计算方法面临的挑战和前景,并提出了对自适应偏置力方法可能的改进,如与加速分子动力学(aMD)或弦方法结合以提高在高维度空间中的采样效率。 相似文献
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方法检出限三个评估方法标准解读与比较 总被引:2,自引:0,他引:2
文献中有多项方法检出限评估标准,如何正确理解和运用这些标准得到可比较的参数对基层实验室具有指导意义。对目前国内外方法检出限评估方法标准进行了系统总结和梳理,介绍了不同方法的特点、适用范围和注意事项。利用实验室实例和文献数据,比较了三种代表性方法计算结果。基于科学性和可操作性的原则,针对不同需求,提出了检出限评估改进建议及实施方案。 相似文献
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生命相关过程伴随着极其复杂的化学和物理过程,包含着物质变化和能量转换,其中部分能量不可避免地会以热的形式表现出来。用微量热技术和热动力学方法,研究复杂生命体系和相关反应的热动力学过程,可宏观地、本质地反映生命相关过程的内在规律。本文综述了生物量热学方法和技术在生命科学中的应用,介绍了生物量热技术在生态系统、生物组织和器官、细胞水平、亚细胞水平和分子层面等不同生物层次和结构水平上的研究现状和进展。 相似文献
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Domenico Iacopetta Alessia Catalano Jessica Ceramella Carmela Saturnino Lara Salvagno Ileana Ielo Dario Drommi Elisabetta Scali Maria Rosaria Plutino Giuseppe Rosace Maria Stefania Sinicropi 《Molecules (Basel, Switzerland)》2021,26(9)
In the late 1930s and early 1940s, it was discovered that the substitution on aromatic rings of hydrogen atoms with chlorine yielded a novel chemistry of antimicrobials. However, within a few years, many of these compounds and formulations showed adverse effects, including human toxicity, ecotoxicity, and unwanted environmental persistence and bioaccumulation, quickly leading to regulatory bans and phase-outs. Among these, the triclocarban, a polychlorinated aromatic antimicrobial agent, was employed as a major ingredient of toys, clothing, food packaging materials, food industry floors, medical supplies, and especially of personal care products, such as soaps, toothpaste, and shampoo. Triclocarban has been widely used for over 50 years, but only recently some concerns were raised about its endocrine disruptive properties. In September 2016, the U.S. Food and Drug Administration banned its use in over-the-counter hand and body washes because of its toxicity. The withdrawal of triclocarban has prompted the efforts to search for new antimicrobial compounds and several analogues of triclocarban have also been studied. In this review, an examination of different facets of triclocarban and its analogues will be analyzed. 相似文献
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Likhtenshtein GI 《Applied biochemistry and biotechnology》2009,152(1):135-155
We proposed and developed a series of fluorescent methods for analysis and investigation of biological systems with a view
of future biotechnological and biomedical applications. The methods we describe have been built upon several photochemical
and photophysical phenomena including fluorescent quenching, photochrome photoisomerization, and energy transfer. Three new
types of molecular probes have been developed and employed for such studies: (1) dual fluorophore–nitroxide compounds, (2)
fluorescence–photochrome molecules, and (3) super molecules containing both fluorescence and fluorescent quenching segments.
The fluorescent properties of the new probes were intensively exploited for several practical applications including a real-time
analysis of antioxidants, nitric oxide, superoxide, reactive radicals, trinitrotoluene, and metal ions, investigation of molecular
dynamics of biomembranes in a wide range characteristic times, detection of protein conformational transition, and characterization
of surface system. Owning high sensitivity, simplicity, and availability of fluorescent techniques, these methods can be widely
employed and are adaptable to fibrooptic sensoring. A general survey of the physical principles and application of the new
fluorescent methods has been provided. 相似文献
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纳米材料由于其优异的性能在化工、电子、机械、环境、能源、航天等各个领域已经得到了广泛的应用,并且在生物医学方面的应用越来越受到重视。纳米材料-蛋白质界面相互作用是纳米生物医学领域重要的科学问题,对于纳米材料的生物医学应用以及生物安全性评价至关重要。蛋白质分子与纳米材料在界面的相互作用,一方面可以诱导蛋白质的构象、组装结构甚至功能的改变,另一方面可以引起纳米材料的表面亲疏水性、电荷性质等表面物理化学性质的改变。基于蛋白质与纳米材料相互作用检测技术及结果,本文从分子水平阐述了纳米材料与蛋白质分子在界面之间的相互作用机理及相应的结构与性质的变化,从而可以深化对两者之间复杂的相互作用机制的理解,对于推进纳米材料在生物医学的应用及健康、安全、持续发展具有重要意义。 相似文献
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Nicole Jara Nataly S. Miln Ashiqur Rahman Lynda Mouheb Daria C. Boffito Clayton Jeffryes Si Amar Dahoumane 《Molecules (Basel, Switzerland)》2021,26(15)
Nanomaterials have supported important technological advances due to their unique properties and their applicability in various fields, such as biomedicine, catalysis, environment, energy, and electronics. This has triggered a tremendous increase in their demand. In turn, materials scientists have sought facile methods to produce nanomaterials of desired features, i.e., morphology, composition, colloidal stability, and surface chemistry, as these determine the targeted application. The advent of photoprocesses has enabled the easy, fast, scalable, and cost- and energy-effective production of metallic nanoparticles of controlled properties without the use of harmful reagents or sophisticated equipment. Herein, we overview the synthesis of gold and silver nanoparticles via photochemical routes. We extensively discuss the effect of varying the experimental parameters, such as the pH, exposure time, and source of irradiation, the use or not of reductants and surfactants, reagents’ nature and concentration, on the outcomes of these noble nanoparticles, namely, their size, shape, and colloidal stability. The hypothetical mechanisms that govern these green processes are discussed whenever available. Finally, we mention their applications and insights for future developments. 相似文献
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二维材料的超薄原子层结构使其具有独特的力学性能、导热导电性以及巨大的比表面积,在能源存储、催化、传感和生物医学等领域引起了国内外学者的广泛关注。将二维材料与具有生物活性的生物大分子相结合可以为开发具有优异电学、力学和生物学功能的特种功能材料提供新的方法和途径。近年来,科研工作者针对这一方向展开了广泛的研究,取得了一系列重要的成果,使二维材料与生物大分子的结合与应用成为了新的研究热点。本文综述了近年来二维材料和生物大分子之间的相互作用及应用的研究进展,重点介绍了二维材料与生物大分子在分子水平上的相互作用机理,还总结了基于二维材料与生物大分子之间的相互作用在工程、疾病治疗和抗菌中的应用,并对其未来的研究趋势提出了展望。 相似文献
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《Analytical letters》2012,45(18):2927-2940
Spectroscopic methods were applied to study and compare the nutrient composition of ground, instant, and chicory coffee products. The total concentrations of 17 elements, including major (Ca, Mg, P) and trace (As, Ba, Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb, Se, Sr, Ti, Zn) elements were determined in solid samples and infusions from ground coffee by means of inductively coupled plasma atomic optical spectrometry (ICP-OES). For measurement of As and Se levels, hydride generation technique (HG-ICP-OES) was used. The accuracy of the element measurements was verified by the analysis of certified reference materials (tea leaves (INCT-TL-1), apple leaves (1515), and TORT-2). Caffeine was determined by UV spectrometry. Infrared spectroscopy was applied to investigate organic matter of the coffees. Soluble oxalate was determined by a redox titration. Additionally, measurements of some physico-chemical parameters such as moisture, ash, pH, and starch (coffee adulteration) were performed. Differences in the composition of analyzed ground and instant coffees based on the contents of caffeine, oxalate, and minerals such as Cu, Mg, P, and Zn were found. FT-IR spectroscopy was a suitable tool to characterize the presence of caffeine and oxalate. 相似文献
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双酚类物质作为一种环境内分泌干扰物,广泛存在于食品包装材料及环境介质中,对生态环境造成污染,也对人体健康产生一定危害。双酚残留是目前重要的食品安全问题,检测食品和环境样品中的双酚类物质的含量对人体健康具有重要的意义。由于残留目标物浓度通常较低,且实际样品存在基质干扰,因此需经一定的样品前处理,并结合仪器分析方法,提高检测效率,增强分析灵敏度与可靠性。常用的前处理分析方法主要有液液萃取、微波辅助萃取、固相萃取、固相微萃取、基质分散固相萃取、QuEChERS等,常用仪器分析方法包括液相色谱法、气相色谱法、毛细管电泳法、酶联免疫吸附测定法、生物传感器法等。该文综述了食品及环境样品中双酚类物质的样品前处理及仪器分析方法,为双酚类化合物的残留监测提供了参考依据。 相似文献
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Rahmatallah Saboori Shahriar Osfouri Samad Sabbaghi Alireza Bahramian 《Journal of Dispersion Science and Technology》2018,39(6):767-776
Wettability alteration is an important mechanism to increase recovery from oil and gas reservoirs. In this study, effect of fluorine-doped silica coated by fluorosilane nanofluid on wettability alteration of carbonate rock was investigated. The nanoparticle synthesized by sol-gel method was characterized using XRD, FTIR, SEM, and DLS. Adsorption of nanoparticle on rock was characterized by FESEM, and composition of rock after treatment was determined by EDXA. Effect of nanofluid on wettability was investigated by measuring static, advancing, and receding contact angle and surface free energy, imbibition of water, crude oil, and condensate of untreated and treated carbonate rock. Also, stability of contact angle and thermal stability of nanofluid were studied. ?Results show that contact angles for water, condensate, and crude oil were altered from 37.95°, 0°, ?and 0° to 146.47°, 145.59°, and 138.24°. In addition, water, condensate, and oil imbibition ?decreased more than 87, 88, and 80%, indicating that wettability was altered from strongly oil wet, ?condensate wet, and water wet to strongly gas wet. The ultraoleophobic and ultrahydrophobic stability were >48 hours and 120 minutes. Surface free energy of treated rock for water, crude oil, and condensate was ?2.24, 1.17, and 1.47mN/m. Thermal stability of nanofluids and adsorbed nanoparticle was up to 150°C. 相似文献