计算机分子模拟在分子印迹技术中的应用

传统的分子印迹技术对模板分子、功能单体、交联剂、致孔剂等的筛选往往依靠经验,常通过反复实验对合成条件进行优化,存在实验周期长、耗材量大等问题。计算机分子模拟技术的应用在实验过程中起到可预见性指导作用,可以实现精准识别位点的裁制、识别驱动力的设计,通过结合能等物化特征参数计算优化识别体系的稳定性,从而合理选择模板分子、功能单体、交联剂、致孔剂,优化聚合条件,以提高聚合物识别特异性和亲和力,缩短实验周期,更符合绿色化学的理念。本文简单介绍了计算机分子模拟技术,重点对其在分子印迹技术中的指导作用进行了综述,并对其在分子印迹技术中的应用进行了展望。     

计算机辅助装调与传统基准传递技术相结合实现三镜消像散系统的装调

为满足复杂航天光学系统对精度的要求,克服传统基准传递技术与计算机辅助装调技术对多于3片反射镜的复杂光学系统进行装调时存在的局限性,提出了两种技术相结合的装调方法。采用提出的方法对三镜消像散(TMA)空间相机进行了装调,结果显示:三镜在Y向和Z向的失调量分别由18.651和9.879 mm降低到1.036和0.102 mm,系统波前差达到全视场平均值1/14λ(RMS)。结果证明:此方法能有效缩短装调时间并达到系统要求的精度指标,对于多镜复杂光学系统装调具有指导和参考价值。     

用计算机辅助测量液体的粘滞系数

主要说明用自制光电门配合计算机辅助测量液体粘滞系数的原理和方法,当小球挡住光电门的光路时,会使光敏管产生一个电脉冲,可以利用计算机声卡配合audition软件捕捉这个脉冲,从而实现小球下落时间的测量,提高实验的精确度。     

基于GUI的阿贝-波特滤波实验的计算机仿真

介绍了阿贝-波特空间滤波的实验原理,在Matlab环境下建立了带有图形用户界面（GUI）的计算机仿真平台.不仅可以准确地完成针对不同输入图像、不同滤波要求的滤波过程,还可以通过调整滤波器参数观察滤波效果的差异,形象地展现光学空间滤波过程的物理本质,提高教学效果.     

从对比中更好地把握微积分的教学改革

美国微积分教学改革的许多方面值得借鉴.从对比的角度反思微积分教改的不足和差距,以便更好地把握今后的教改工作,明确在点点滴滴的教学过程中,应当实实在在地做些什么、怎么做.     

基于函数值的线性有理插值样条的区域控制

将插值曲线约束于给定的区域之内是插值与逼近的一个重要内容.本文讨论了一种带形状参数的线性有理插值样条的区域控制问题.给出将插值曲线约束于给定的折线及抛物线之上、之下或之间的条件.数值实例表明本文给出的条件在曲线设计中是有效的.     

Efficient space-filling and non-collapsing sequential design strategies for simulation-based modeling

Simulated computer experiments have become a viable cost-effective alternative for controlled real-life experiments. However, the simulation of complex systems with multiple input and output parameters can be a very time-consuming process. Many of these high-fidelity simulators need minutes, hours or even days to perform one simulation. The goal of global surrogate modeling is to create an approximation model that mimics the original simulator, based on a limited number of expensive simulations, but can be evaluated much faster. The set of simulations performed to create this model is called the experimental design. Traditionally, one-shot designs such as the Latin hypercube and factorial design are used, and all simulations are performed before the first model is built. In order to reduce the number of simulations needed to achieve the desired accuracy, sequential design methods can be employed. These methods generate the samples for the experimental design one by one, without knowing the total number of samples in advance. In this paper, the authors perform an extensive study of new and state-of-the-art space-filling sequential design methods. It is shown that the new sequential methods proposed in this paper produce results comparable to the best one-shot experimental designs available right now.     

口腔医院系统发展对策生成与对策效应定量仿真评价

医院系统是一个复杂系统.对此,采用对策生成与对策实施未来效应仿真评价法对南昌大学口腔医院发展进行研究.首先,对南昌大学口腔医院发展进行了深入调查与数据分析,然后,建立7个增长正反馈环和4个制约负反馈环构成的增长制约反馈基模,揭示现行系统发展的优势和存在的问题,又围绕7个增长正反馈环和4个制约负反馈环的内涵,依据消除制约的原理,提出了消除负反馈环制约的两项管理对策.接着,对管理对策未来实施效应进行仿真评价,基于评价指标建立流位流率系,基于调查数据值及比较分析建立七棵入树的仿真方程,建立仿真模型,分别对南昌大学口腔医院系统发展两项对策实施状况进行仿真评价,定量论证了所制定的管理对策的科学性及实施的必要性,为南昌大学口腔医院十二五规划编制与发展提供了决策依据.     

Net charge changes in the calculation of relative ligand‐binding free energies via classical atomistic molecular dynamics simulation

The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio‐)chemical thermodynamics. Many important endogenous receptor‐binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. Absolute binding free energies, as well as binding free energies relative to another molecule with a different net charge will be affected by artifacts due to the used effective electrostatic interaction function and associated parameters (e.g., size of the computational box). In the present study, charging contributions to binding free energies of small oligoatomic ions to a series of model host cavities functionalized with different chemical groups are calculated with classical atomistic molecular dynamics simulation. Electrostatic interactions are treated using a lattice‐summation scheme or a cutoff‐truncation scheme with Barker–Watts reaction‐field correction, and the simulations are conducted in boxes of different edge lengths. It is illustrated that the charging free energies of the guest molecules in water and in the host strongly depend on the applied methodology and that neglect of correction terms for the artifacts introduced by the finite size of the simulated system and the use of an effective electrostatic interaction function considerably impairs the thermodynamic interpretation of guest‐host interactions. Application of correction terms for the various artifacts yields consistent results for the charging contribution to binding free energies and is thus a prerequisite for the valid interpretation or prediction of experimental data via molecular dynamics simulation. Analysis and correction of electrostatic artifacts according to the scheme proposed in the present study should therefore be considered an integral part of careful free‐energy calculation studies if changes in the net charge are involved. © 2013 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Formation of longitudinal aggregation of inclusions in bulk sapphire and yttrium‐aluminum garnet grown by horizontal directed crystallization method

It is shown that the formation of longitudinal aggregation of inclusions in bulk sapphire and yttrium‐aluminum garnet (YAG) grown by the method of HDC is caused by local accumulation of impurities, disturbance of morphological stability of the crystallization front and capture of inclusions and impurities in the nodal region of the melt two‐vortex convection. Studied is the influence of thermal and geometrical parameters of the melt and the shape of the crystallization front on the conditions of the formation of the capture of inclusions.