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分子动力学模拟3(5)-(9-蒽基)吡唑分子在自组装膜上的选择性沉积 被引量:2
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作者 张鲁格 薛泽旭 +1 位作者 张翀 延辉 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2016年第3期505-512,共8页
采用平衡分子动力学和拉伸分子动力学模拟方法研究了模板诱导有机发光小分子3(5)-(9-蒽基)吡唑(ANP)在自组装膜上的选择性沉积,并利用伞形取样方法和加权柱状图分析法计算了沉积过程的均力势.模拟中以二氧化硅为底板分别构筑2种不同密... 采用平衡分子动力学和拉伸分子动力学模拟方法研究了模板诱导有机发光小分子3(5)-(9-蒽基)吡唑(ANP)在自组装膜上的选择性沉积,并利用伞形取样方法和加权柱状图分析法计算了沉积过程的均力势.模拟中以二氧化硅为底板分别构筑2种不同密度的烷烃链自组装膜模板,即低密度的液体扩展相和高密度的液体压缩相.平衡分子动力学结果显示,ANP分子容易沉积至低密度的液体扩展相中,难以沉积至高密度的液体压缩相中.拉伸分子动力学结果表明,当ANP分子沉积至液体压缩相表面时,在进入烷烃膜时遇到较大阻力,因而不易进入到烷烃链单层膜中;而ANP分子在进入液体扩展相的过程中受到的阻力较小.通过比较这2种不同密度自组装膜与ANP分子之间的结合自由能,发现ANP分子进入液体压缩相的能垒较高,而ANP分子与液体扩展相结合更加稳定,导致有机发光小分子在不同密度的模板上具有选择吸附性.所得模拟结果与实验现象一致,在分子水平上为实验提供了更加丰富的微观信息. 展开更多
关键词 自组装膜(SAM) 定位沉积 拉伸分子动 伞形取样 3(5)-(9-蒽基)吡唑 低密度的液体扩展相 高密度的液体压缩相 均力势
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基于分子模拟方法预测PIP_(2)在双孔钾通道TREK-1上结合位点的研究 被引量:1
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作者 雷晓彤 金怡卿 孟烜宇 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2021年第8期2550-2557,共8页
磷脂酰肌醇4,5-二磷酸酯(PIP_(2))是一类分布在质膜内层的信号磷脂分子,对钾、钠和氯等离子通道和转运蛋白等多种跨膜蛋白具有调节作用. TREK-1是一类重要的背景钾通道,受温度、机械拉伸及胞内pH等多种因素调节, PIP_(2)在特定浓度范围... 磷脂酰肌醇4,5-二磷酸酯(PIP_(2))是一类分布在质膜内层的信号磷脂分子,对钾、钠和氯等离子通道和转运蛋白等多种跨膜蛋白具有调节作用. TREK-1是一类重要的背景钾通道,受温度、机械拉伸及胞内pH等多种因素调节, PIP_(2)在特定浓度范围内可激活TREK-1通道,在内面向外膜片钳记录TREK-1通道电流中使用PIP_(2)抗结剂(如多聚赖氨酸)可导致TREK-1通道关闭.利用分子对接和全原子分子动力学模拟探索了PIP_(2)与双孔钾通道TREK-1的相互作用.分子对接计算结果表明, PIP_(2)在TREK-1通道上有两个可能的结合位点.进一步的分子动力学模拟和均力势(PMF)计算结果表明,其中位于螺旋M4和螺旋M1的位点可能是PIP_(2)激活TREK-1的优先结合位点.模拟展示了PIP_(2)与TREK-1结合的可能构象. PIP_(2)的肌醇头部磷酸根与位于M1和M4上的碱性残基K45, K304和R311形成稳定盐桥;M1螺旋上的一系列疏水残基对稳定PIP_(2)的脂肪长链具有关键作用. 展开更多
关键词 TREK-1通道 磷脂酰肌醇4 5-二磷酸酯 分子对接 分子动学模拟 均力势
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Determination of Geopotential of Local Vertical Datum Surface 被引量:1
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作者 王晓妮 张洁 《Geo-Spatial Information Science》 2003年第1期1-4,共4页
This paper first develops the approaches to determine the geopotential of the local mean sea level,and then investigates the offset of the 1985 vertical datum surface defined by the mean sea level of Yellow Sea at the... This paper first develops the approaches to determine the geopotential of the local mean sea level,and then investigates the offset of the 1985 vertical datum surface defined by the mean sea level of Yellow Sea at the Dagang Tide Gauge in Qingdao city using the developed approaches and GPS/leveling data.It shows that the geopotential of the local mean sea level at the tide gauge is equal to 62 636 853.5±0.2 m2·s -2 and that the 1985 vertical datum surface is 24.6±5.4 cm above the geoid realized by the geopotential W 0= 62 636 856.0±0.5 m2·s -2. 展开更多
关键词 mean sea level the 1985 vertical datum GEOPOTENTIAL GPS/LEVELING
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Quantitative Description of Potential of Mean Force Between Macroparticles in Fluid with Attactive Forces
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作者 ZHOUShi-Qi 《Communications in Theoretical Physics》 SCIE CAS CSCD 2005年第4期735-742,共8页
A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, p... A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed. 展开更多
关键词 potential of mean force COLLOID density functional theory
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NATO and EU Strategies for the Black Sea Region: The Challenge of Power Balance in New Security Environment
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作者 Siyana Lutzkanova 《Journal of Shipping and Ocean Engineering》 2017年第5期210-215,共6页
The article gives an overview on the dynamic political processes in the Black Sea region after some major geostrategic changes posing instability concerns in the region. The aim is to summarise the policy tendencies o... The article gives an overview on the dynamic political processes in the Black Sea region after some major geostrategic changes posing instability concerns in the region. The aim is to summarise the policy tendencies of the international organisations (NATO and EU) towards Russia and to present some analytical thoughts on current Euro-Atlantic strategies. Proposed is a different way of thinking based on the "congagement" approach. 展开更多
关键词 Black sea region security balance of power NATO and EU security policies in the Black Sea.
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