Drug efficiency indices for improvement of molecular docking scoring functions

A dataset of protein‐drug complexes with experimental binding energy and crystal structure were analyzed and the performance of different docking engines and scoring functions (as well as components of these) for predicting the free energy of binding and several ligand efficiency indices were compared. The aim was not to evaluate the best docking method, but to determine the effect of different efficiency indices on the experimental and predicted free energy. Some ligand efficiency indices, such as ΔG/W (Wiener index), ΔG/NoC (number of carbons), and ΔG/P (partition coefficient), improve the correlation between experimental and calculated values. This effect was shown to be valid across the different scoring functions and docking programs. It also removes the common bias of scoring functions in favor of larger ligands. For all scoring functions, the efficiency indices effectively normalize the free energy derived indices, to give values closer to experiment. Compound collection filtering can be done prior or after docking, using pharmacokinetic as well as pharmacodynamic profiles. Achieving these better correlations with experiment can improve the ability of docking scoring functions to predict active molecules in virtual screening. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010     

菲涅耳双棱镜干涉实验中虚光源位置的讨论

讨论了菲涅耳双棱镜实验中虚光源的位置,计算了两虚光源间的距离,并进行了实验测量,理论分析与实验相一致.     

基于CST的偶极子天线虚拟实验

基于电磁仿真软件CST,设计了偶极子天线虚拟实验,建立了天线仿真模型,给出了仿真结果,不仅解决了实际天线实验设施造价高昂,操作复杂的问题,还可以直观给出天线电流分布、空间电场和磁场分布、辐射方向性图等,为高校电磁场类的物理实验提供一个新的解决方案。     

基于LabVIEW的大学物理虚拟实验设计——以“单臂电桥法测电阻”为例

单臂电桥法测电阻实验是理工科大学物理基础实验之一,在实验教学中占有重要的地位。基于虚拟仪器开发平台（LabVIEW）,制作了单臂电桥法测电阻实验并投入实验教学,取得良好的实验效果。     

基于独立成分分析的高光谱图像异常检测

针对高光谱图像中背景及目标先验知识未知条件下的异常目标检测问题,提出了一种基于独立成分分析(ICA)的异常探测算法.首先估计原始数据的虚拟维(VD)以确定要分离的独立成分个数,在此基础上进行快速独立成分分析(FastICA),然后基于平均局部奇异度选择含异常信息较多的独立成分,最后使用丰度量化算法得到异常目标的丰度图像...     

基于LabVIEW的光学相干层析成像控制系统

 为了实现对光学相干层析成像系统的实时自动监控,在光学相干层析成像技术的基础上以LabVIEW为开发平台,设计调试了一套生物组织光学特性测量的控制系统。该系统主要包括参考臂驱动程序模块和数据采集卡的数据采集程序模块,各模块既相互独立又有机地组成一个整体。使用该系统对不同浓度的Intralipid组织模拟液进行了测量,实验结果表明模拟液的散射系数可靠,而且系统具有开发周期短、成本低、维护简单、可移植性强等特点。     

Atomic NOON state generation in distant cavities by virtual excitations

A general scheme of generating NOON states of virtually-excited 2N atoms is proposed. The two cavities are fibre-connected with N atoms in each cavity. Although we focus on the case of N = 2, the system can be extended to a few atoms with N 〉2. It is found that all 2N atoms can be entangled in the form of NOON states if the atoms in the first cavity are initially in the excited states and atoms in the second cavity are all in the ground states. The feasibility of the scheme is carefully discussed, it shows that the NOON state with a few atoms can be generated with good fidelity and the scheme is feasible in experiment.     

多孔硅制备的二维光子晶体生长过程监控

采用单槽电化学腐蚀法在预置有倒金字塔结构的n型单晶硅上制备用于二维光子晶体的多孔硅。利用基于LabVIEW的虚拟仪器技术对实验仪器编程,搭建实时测控系统,实现对反应过程中所需电源的控制,并且实时显示采集到的随时间变化的电压和电流信号,将采集的数据存储在计算机里。实验表明,恒电流供电模式下致使电压剧烈变动,导致多孔硅侧向...     

Atomic N00N state generation in distant cavities by virtual excitations

A general scheme of generating N00N states of virtually-excited 2N atoms is proposed. The two cavities are fibre-connected with N atoms in each cavity. Although we focus on the case of N=2, the system can be extended to a few atoms with N>2. It is found that all 2N atoms can be entangled in the form of N00N states if the atoms in the first cavity are initially in the excited states and atoms in the second cavity are all in the ground states. The feasibility of the scheme is carefully discussed, it shows that the N00N state with a few atoms can be generated with good fidelity and the scheme is feasible in experiment.     

基于光电准直虚拟扩展成像的姿态角测量系统的误差分析

建立了基于光电准直原理的姿态角测量系统,提出一种虚拟扩展成像面技术,应用于测量系统中,对图像传感器成像面进行复用,虚拟扩大系统的测量视场.介绍了系统的主要工作原理,在系统模型下,对可能影响系统测量精度的误差源进行了分析,建立其数学关系,对精度影响因素进行了定量仿真实验.按照仿真结果,对系统设计方案进行了分析验证.结果表...