Conformations of laulimalide in DMSO-d6

Laulimalide is one of the newest naturally occurring macrolides known to act as a microtubule stabilizing agent with properties similar to Taxol. It also stands as being one of the most flexible with 18 rotatable bonds. This large number of rotatable bonds allows for approximately 3(18) potential conformers. To examine the conformational energy surface of laulimalide, we have performed an NAMFIS deconvolution analysis for laulimalide in DMSO-d6. The latter has been supplemented with a post-NAMFIS energy analysis at the Becke3LYP/6-31G level that examines the opposing effects of internal hydrogen bonding and syn-pentane interactions. In this way, we have identified 15 laulimalide conformations that can be classified into 5 different families: Supine, Convex, Cobra, Stretch, and Concave motifs.     

Relationship among ligand conformations in solution, in the solid state, and at the Hsp90 binding site: geldanamycin and radicicol

The unknown effects of a receptor's environment on a ligand's conformation presents a difficult challenge in predicting feasible bioactive conformations, particularly if the receptor is ill-defined. The primary hypothesis of this work is that a structure's conformational ensemble in solution presents viable candidates for protein binding. The experimental solution profile can be achieved with the NAMFIS (NMR analysis of molecular flexibility in solution) method, which deconvolutes the average NMR spectrum of small flexible molecules into individual contributing conformations with varying populations. Geldanamycin and radicicol are structurally different macrocycles determined by X-ray crystallography to bind to a common site on the cellular chaperone heat shock protein 90 (Hsp90). Without benefit of a receptor structure, NAMFIS has identified the bioactive conformers of geldanamycin and radicicol in CDCl3 solution with populations of 4% and 21%, respectively. Conversely, docking the set of NAMFIS conformers into the unliganded proteins with GLIDE followed by MM-GBSA scoring reproduces the experimental crystallographic binding poses.     

Spectral properties for layer potentials associated to the Stokes equation in Lipschitz domains

In this paper, we consider the spectral properties of the double layer potentials K and \({\tilde{K}}\) related to the traction boundary value problem and the slip boundary value problem, respectively, of the Stokes equations in a bounded Lipschitz domain Ω in R ⁿ . We show the invertibility of λI ? K and \({\lambda I - \tilde{K}}\) in L ²(?Ω) for \({\lambda \in {\bf R}{\setminus} [-\frac 12, \frac12]}\). As an application, we study the transmission problems of the Stokes equations.     

Real-time application of critical dimension measurement of TFT-LCD pattern using a newly proposed 2D image-processing algorithm

A critical dimension measurement system for TFT-LCD patterns has been implemented in this study. To improve the measurement accuracy, an imaging auto-focus algorithm, fast pattern-matching algorithm, and precise edge detection algorithm with subpixel accuracy have been developed and implemented in the system.The optimum focusing position can be calculated using the image focus estimator. The two-step auto-focusing technique has been newly proposed for various LCD patterns, and various focus estimators have been compared to select a stable and accurate one.Fast pattern matching and subpixel edge detection have been developed for measurement. The new approach, called NEMC, is based on edge detection for the selection of influential points; in this approach, points having a strong edge magnitude are only used in the matching procedure. To accelerate pattern matching, point correlation and an image pyramid structure are combined.Edge detection is the most important technique in a vision inspection system. A two-stage edge detection algorithm has been introduced. In the first stage, a first order derivative operator such as the Sobel operator is used to place the edge points and to find the edge directions using a least-square estimation method with pixel accuracy. In the second stage, an eight-connected neighborhood of the estimated edge points is convolved with the LoG (Laplacian of Gaussian) operator, and the LoG-filtered image can be modeled as a continuous function using the facet model. The measurement results of the various patterns are finally presented.The developed system has been successfully used in the TFT-LCD manufacturing industry, and repeatability of less than 30 nm (3σ) can be obtained with a very fast inspection time.     

Infinite Multiplicity of Positive Entire Solutions for a Semilinear Elliptic Equation

We establish that the elliptic equation Δu+K(x)u^p+μf(x)=0 in Rⁿ has infinitely many positive entire solutions for small μ?0 under suitable conditions on K, p, and f.     

Thin-film thickness profile measurement using wavelet transform in wavelength-scanning interferometry

We proposed a new method for retrieving the phase from wavelength-scanning interferogram by wavelet transform. We demonstrate, with both theoretical and experimental data, that this method provides a reliable technique for retrieving phase in the wavelength-scanning interferometry. We show that the proposed method by wavelet transform can reconstruct the nonlinear phase better than the conventional Fourier transform and direct spectral phase calculation method by simulation. The patterned thin film is measured to get the thickness and surface profile simultaneously with the developed wavelength-scanning interferometry.     

New algorithm of white-light phase shifting interferometry pursing higher repeatability by using numerical phase error correction schemes of pre-processor, main processor, and post-processor

White-light phase shifting interferometry (WLPSI) is frequently used for the precision measurement of 3D patterns in various fields. Phase error is one of the most dominant errors in WLPSI, and it is mainly generated by the scanner positioning error and mechanical vibrations. In this paper, phase error detection method by image analysis is proposed, and the numerical correction method for minimizing the phase error is also proposed. The image reconstruction method (IRM), iterative IRM (IIRM) as pre-processors, partial IRM (PIRM), least squares method (LSM) as a main processor, and surface compensation method (SCM) as a post-processor were developed for correcting phase errors. The five methods are implemented and simulated, and the pros and cons of each method are explained.Mirau type interferometry and the phase error generator using a PZT stage were used, and the measurements by WLPSI were done under various vibration conditions. The captured images were analyzed by the five correction methods, and the results were compared. Phase error was effectively minimized by the correction methods, and repeatability of 0.2 nm was obtained in the case of the specimen of 500 nm in height. Repeatability of 10 nm was obtained by conventional WLPSI algorithms for the same specimen.