Pharmacophore modelling,molecular docking and virtual screening for EGFR (HER 1) tyrosine kinase inhibitors

A pharmacophore model has been developed using diverse classes of epidermal growth factor receptor (EGFR) tyrosine kinase (TK) inhibitors useful in the treatment of human tumours. Among the top 10 generated hypotheses, the second hypothesis, with one hydrogen bond acceptor, one ring aromatic and three hydrophobic features, was found to be the best on the basis of Cat Scramble validation as well as test set prediction (r _training?=?0.89, r _test?=?0.82). The model also maps well to the external test set molecules as well as clinically active molecules and corroborates the docking studies. Finally, 10 hits were identified as potential leads after virtual screening of ZINC database for EGFR TK inhibition. The study may facilitate the designing and discovery of novel EGFR TK inhibitors.     

LOM and HOM damping study in a superconducting deflecting cavity for ALS at LBNL

Superconducting deflecting cavities can be used in synchrotron light source to generate subpicosecond X-ray pulses while the impedance of the lower order modes (LOM) and higher order modes (HOM) in the cavity should be kept below an accepted level to avoid beam instability. These modes can be damped by adding waveguide on beam pipe. Detailed simulation of Q in CST Microwave Studio is introduced and experiment results on an aluminum model cavity with damping waveguide are reported to make a comparison.     

MATLAB语言在X射线衍射谱图处理中的应用

利用MATLAB语言编写了X射线衍射数据处理程序,使之能够导人到Materials Studio软件,进行粉末晶面指标化以及粉末精修等后续处理.处理程序简单易懂,可作为其他测试数据格式转换程序的参考.     

基于Discovery Studio软件的本科生创新实验项目设计*——卡托普利与血管紧张素转化酶的分子对接

基于Discovery Studio软件高质量的分子三维结构可视化功能和分子对接模拟模块,设计了卡托普利与血管紧张素转化酶的分子对接实验,让学生通过分子对接模拟过程,掌握药物分子结构特征,理解构效关系特征,认识酶抑制剂和靶蛋白的作用机制,了解药物研究新手段。     

在结构化学教学中增设量子化学计算实验课的探索

结构化学是化学专业本科生的主干核心课程,对培养高水平人才具有重要作用。立足于学生兴趣和课程特点,本文提出在结构化学教学中增设量子化学计算实验课。紧扣教学大纲重难点,设计制作了4个基础实验,阐述了内容及实施细节。该改革让学生以计算机为仪器、应用结构化学知识来解决和理解化学问题,提升了学习兴趣和教学效果。     

Material Studio 7.0分子模拟软件在结构化学晶体结构教学中的应用

以3-氧杂双环（3.2.0）-1,4-庚二烯（OHD）晶体结构的构建为例,介绍了分子模拟软件Material Studio（MS）7.0在结构化学晶体结构章节中的教学应用,在三维晶体结构构建和优化的基础上,结合相关实验数据进行精修及定性定量物相分析,实现在微观结构层次对分子在三维空间的排列组合进行可视化展示,使学生能够直观、形象地理解有关晶体结构的抽象概念及理论。     

Highly efficient magnetically tunable high frequency spur-line notch filter

We report a cobalt ferrite nanorods (CFO NRs) based magnetically tunable spur-line notch filter where vertically aligned CFO NRs has been grown on silver nanoparticles coated silicon substrate. The CFO NRs are coupled with high frequency spur-line bandstop filter in flip-chip configuration and the device showed excellent tunable microwave properties in the presence of a low bias magnetic field. The center frequency of the tunable filter is ~16.4 GHz which is shifted to ~14.9 GHz with ~8.7% tunability by applying bias magnetic field ~320 Oe. The magnetic field tuning of the center frequency is explained on the basis of the change in permeability value of the CFO NRs with bias magnetic field as the NRs are used in the partially magnetized state. For validation, permeability value is also calculated by using numerical equations. The experimental reflection of the device has been supported with a simulation using CST microwave studio software.     

New π-conjugated cyanostilbene derivatives:Synthesis,characterization and aggregation-induced emission

Two novel π-conjugated cyanostilbene derivatives,FLU-CNPH and TPE-CNPH,were designed and synthesized by introducing the strong electron donor 1,4-dihydropyrro[3,2-b]indole and AIE electron donor tetraphenylethylene(TPE)to the(3',5'-bis(trifluoromethyl)-biphenyl-4-yl)-acetonitrile,respectively.Both of them were fully characterized and their AIE behaviors were investigated using fluorescence spectroscopy and FE-SEM images.Their optimized structures and frontier molecular orbitals were calculated with the DFT by using Materials Studio 7.0 software to study the relationship between the structure and properties.     

Discovery Studio软件在生物化学教学中的应用——分子的刚性对接

借助Discovery Studio（简称：DS）软件，探讨了分子对接中的刚性对接在课堂教学中的运用，促使学生对配体与受体间相互作用机制及其强弱关系有更感性的认识，进而提高课堂教学质量。同时，有利于学生在课后自行练习，深化对分子间非键作用的认识。     

Pedagogical Efficiency of Melodic Contour Mapping Technology as it Relates to Vocal Timbre in Singers of Classical Music Repertoire

The purpose of this investigation was to ascertain the pedagogical viability of computer-generated melodic contour mapping systems in the classical singing studio, as perceived by their resulting effect (if any) on vocal timbre when a singer's head and neck remained in a normal singing posture. The evaluation of data gathered during the course of the study indicates that the development of consistent vocal timbre produced by the classical singing student may be enhanced through visual/kinesthetic response to melodic contour inversion mapping, as it balances the singer's perception of melodic intervals in standard musical notation. Unexpectedly, it was discovered that the system, in its natural melodic contour mode, may also be useful for teaching a student to sing a consistent legato line. The results of the study also suggest that the continued development of this new technology for the general teaching studio, designed to address standard musical notation and a singer's visual/kinesthetic response to it, may indeed be useful.