基于计算机辅助药物设计的VEGFR2和PD-L1双靶点抑制剂的筛选

肝细胞癌(HCC)是世界上最具侵袭性的实体恶性肿瘤之一,尽管近几十年来在肝切除术、射频消融和肝移植等方面取得了显著进展,但HCC患者的愈后仍不乐观,主要原因是HCC的高复发率和转移率以及该疾病对化疗和靶向治疗的耐受性。VEGFR2和PD-L1抑制剂联合应用能对小鼠体内的HCC肿瘤进行显著抑制并延长其寿命,因此开发VEGFR2与PD-L1双靶点抑制剂对HCC的治疗具有十分重要的意义。本文基于计算机辅助药物设计(CADD),经过以分子对接为基础的虚拟筛选、MM-GBSA和ADMET评价以及QSAR模型预测,得到了一系列VEGFR2和PD-L1的双靶点活性化合物,有望为后续抑制剂的开发提供思路和方向。     

ZnCl2、KOH和HNO3改性MWCNT对苯酚的吸附行为研究

通过扫描电子显微镜、X射线衍射仪、N₂吸附分析仪及Boehm滴定法获得ZnCl₂、KOH和HNO₃化学处理对高纯多壁碳纳米管的结构和表面含氧官能团的影响,通过批处理实验考察吸附条件（吸附时间、初始浓度、温度）对处理前后的碳纳米管吸附苯酚行为的影响,并采用准一级、准二级、Evolich动力学模型和热力学方程拟合其吸附数据,分析其动力学行为、热力学行为和吸附机理。结果表明,虽然ZnCl₂、KOH和HNO₃化学处理法均未对碳纳米管BET比表面积产生显著影响,但会影响其表面化学性质（即,对于ZnCl₂和KOH化学处理降低表面羧基、内酯基含量和增大碱性官能团量,而对于HNO₃化学处理可以增大表面羧基、内酯基含量,而碱性官能团略有增加）;改性处理影响碳纳米管去除苯酚效率：由于ZnCl₂和KOH改性处理降低碳纳米管表面羧基量,故其提高了苯酚去除率,而HNO₃处理则略减小碳纳米管的苯酚去除率,可能是由于碳纳米管结构和表面化学性质共同影响所致;碳纳米管的苯酚去除率均随苯酚溶液初始浓度的增大而减小;高温不利于吸附;热力学研究发现碳纳米管吸附苯酚过程是自发的和放热的,属于物理吸附;动力学研究表明,吸附过程符合准二级动力学方程。通过ZnCl₂和KOH化学处理,可以显著提高碳纳米管对苯酚的吸附性能。     

浅析多动点轨迹方程的求法

多动点轨迹方程的求法,是学生感到比较困难的问题.事实上一个轨迹命题中,不管有多少个动点,总可以分成两类,即主动点和从动点,从动点随主动点的运动而运动.主动点的轨迹方程往往为已知或者容易求出,而从动点的轨迹方程是待求的.下面介绍几种常用的多动点轨迹方程的求法.1 代入法在多动点轨迹问题中,如果主动点只有一个,其它动点都是从动点.此时,只要能找出主动点与从动点(待求的)之间的联系,并用从动点的坐标去表示主动点的坐标,然后代入主动点所满足的方程,化简整理即可.     

多孔介质中卡森流体的分形分析

研究了非牛顿流体中的卡森流体在多孔介质中的流动特性.基于服从分形分布的弯曲毛细管束模型,运用分形几何理论推导出了该流体在多孔介质中流动的流量、流速、启动压力梯度和有效渗透率的分形解析解.模型中的每一个参数都有明确的物理意义,它将卡森流体在多孔介质中的流动特性与多孔介质的微结构参数有机联系起来.文中给出了卡森流体的流速、启动压力梯度和有效渗透率随着各影响因素的变化趋势,并进行了讨论.所得分形模型可以更深刻地理解卡森流体在多孔介质中流动的内在物理机理. 关键词： 多孔介质 卡森流体 分形     

天然磁铁矿吸附-电感耦合等离子体质谱测定砷

基于天然磁铁矿对砷的选择性吸附作用,建立了以天然磁铁矿为除砷吸附剂、电感耦合等离子体质谱法(ICP-MS)测定饮用水中砷的方法.考察了吸附剂用量、溶液酸度、吸附时间、竞争共存离子等因素对As(Ⅲ)和As(Ⅴ)吸附效率的影响.结果表明.在pH 5时,选取0.5 g天然磁铁矿,振荡48 h后,吸附反应基本达到平衡,此时可定...     

不同类型土壤总氮的近红外光谱技术测定研究

该研究从江苏、河南、山西、河北、吉林采集部分表层土壤,并在山西河北两地采集表下层土壤,经前处理后通过近红外光谱仪扫描得到光谱图,用传统开氏法测得其总氮,运用OPUS软件建立了土壤总氮和光谱图之间的数学模型,并初步探讨了模型的应用范围。结果表明：各地区表层土壤建立的模型良好,交叉检验的均方根误差均在0.01%以内,相关系数平均在0.85以上,并且该模型能够很好地定量分析同一采样范围内表层和表下层的土壤总氮,定量分析的均方根误差基本在0.01%以内,相关系数在0.80左右;可能受土壤类型的影响,该模型在地区之间的运用具有一定的局限性;从各地区随机取出部分数据作为一个新的集合建立的综合模型良好,其交叉检验的均方根误差和相关系数分别为0.010 2%和0.985 6,并且该模型能很好地预测各地区的土壤总氮。     

A contrastive study on the influences of radial and three-dimensional satellite gravity gradiometry on the accuracy of the Earth's gravitational field recovery

The accuracy of the Earth’s gravitational field measured from the gravity field and steady-state ocean circulation explorer(GOCE),up to 250 degrees,influenced by the radial gravity gradient V zz and three-dimensional gravity gradient V ij from the satellite gravity gradiometry(SGG) are contrastively demonstrated based on the analytical error model and numerical simulation,respectively.Firstly,the new analytical error model of the cumulative geoid height,influenced by the radial gravity gradient V zz and three-dimensional gravity gradient V ij are established,respectively.In 250 degrees,the GOCE cumulative geoid height error measured by the radial gravity gradient V zz is about 2 1/2 times higher than that measured by the three-dimensional gravity gradient V ij.Secondly,the Earth’s gravitational field from GOCE completely up to 250 degrees is recovered using the radial gravity gradient V zz and three-dimensional gravity gradient V ij by numerical simulation,respectively.The study results show that when the measurement error of the gravity gradient is 3×10 12 /s 2,the cumulative geoid height errors using the radial gravity gradient V zz and three-dimensional gravity gradient V ij are 12.319 cm and 9.295 cm at 250 degrees,respectively.The accuracy of the cumulative geoid height using the three-dimensional gravity gradient V ij is improved by 30%-40% on average compared with that using the radial gravity gradient V zz in 250 degrees.Finally,by mutual verification of the analytical error model and numerical simulation,the orders of magnitude from the accuracies of the Earth’s gravitational field recovery make no substantial differences based on the radial and three-dimensional gravity gradients,respectively.Therefore,it is feasible to develop in advance a radial cold-atom interferometric gradiometer with a measurement accuracy of 10 13 /s 2-10 15 /s 2 for precisely producing the next-generation GOCE Follow-On Earth gravity field model with a high spatial resolution.     

谷胱甘肽亲和色谱介质的制备及对谷胱甘肽硫转移酶蛋白的纯化

融合表达系统能够为目标蛋白质提供一个用于亲和色谱纯化的标签蛋白,同时可以改善目标蛋白质的可溶性等性质,谷胱甘肽S转移酶(GST)融合蛋白表达系统就是其中的一种。然而,该系统纯化所采用的亲和色谱介质的制备技术被国外一些生物制品大公司所垄断。鉴于此,本实验室通过悉心研究,摸索出一套较成熟的亲和色谱介质的制备方法。     

Physical analysis on improving the recovery accuracy of the Earth’s gravity field by a combination of satellite observations in along-track and cross-track directions

The physical investigations on the accuracy improvement to the measurement of the Earth＇s gravity field recovery are carried out based on the next-generation Pendulum-A/B out-of-plane twin-satellite formation in this paper. Firstly, the Earth＇s gravity field complete up to degree and order 100 is, respectively, recovered by the collinear and pendulum satellite formations using the orbital parameters of the satellite and the matching accuracies of key payloads from the twin GRACE satellites. The research results show that the accuracy of the Earth＇s gravity field model from the Pendulum-A/B satellite formation is about two times higher than from the collinear satellite formation, and the further improvement of the determination accuracy of the Earth＇s gravity field model is feasible by the next-generation Pendulum-A/B out-of-plane twin-satellite formation. Secondly, the Earth＇s gravity field from Pendulum-A/B complete up to degree and order 100 is accurately recovered based on the orbital parameters of the satellite （e.g., an orbital altitude of 400 km, an intersatellite range of 100 km, an orbital inclination of 89° and an orbital eccentricity of 0.001）, the matching accuracies of space- borne instruments （e.g. 10-6 m in the intersatellite range, 10-3 m in the orbital position, 10-6 m/s in orbital velocity, and 10-11 m/s2 in non-conservative force）, an observation time of 30 days and a sampling interval of 10 s. The measurement accuracy of the Earth＇s gravity field from the next-generation Pendulum-A/B out-of-plane twin-satellite formation is full of promise for being improved by about l0 times compared with that from the current GRACE satellite formation. Finally, the physical requirements for the next-generation Pendulum-A/B out-of-plane twin-satellite formation are analyzed, and it is proposed that the satellite orbital altitude be preferably designed to be close to 400±50 km and the matching precision of key sensors from the Pendulum-A/B mission be about one order of magnitude higher tha     

V掺杂ZnO透明导电薄膜研究

本文分别采用磁控溅射技术与基于密度泛函理论的平面波赝势方法两种方式, 对高价态差元素V掺杂ZnO薄膜进行研究. 实验研究结果表明: V的掺入并未改变ZnO的生长方式, 所制备的薄膜都呈(002)择优生长; 随着衬底温度增加, VZO薄膜的结晶质量逐步改善, 当衬底温度超过280 ℃时薄膜的结晶质量恶化; 在280 ℃时获得的VZO薄膜电阻率最低3.8×10^-3 Ω·m, 500-2000 nm平均透过率高于85%. 理论模拟结果表明: V以替位形式掺入ZnO六角纤锌矿晶格结构中, 费米能级进入导带, 材料表现出n 型半导体的特性, 导电电子主要由V 3d及O 2p电子轨道提供. 理论计算结果与实验结果的一致性, 表明VZO薄膜具有作为高效Si基薄膜太阳电池透明导电薄膜的应用潜力.