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61.
Ye?Mei Caiyi?Wei Yew?Mun?Yip Chun?Ying?Ho John?Z.?H.?Zhang Dawei?Zhang "mailto:zhangdw@ntu.edu.sg " title= "zhangdw@ntu.edu.sg " itemprop= "email " data-track= "click " data-track-action= "Email author " data-track-label= " ">Email author 《Theoretical chemistry accounts》2012,131(3):1168
Two replica exchange molecular dynamics (REMD) simulations were carried out to study the thermodynamics of a 20-residue Trp-cage folding based on a newly developed polarized protein-specific charge (PPC). Starting from a fully extended conformation, Trp-cage native conformation was successfully sampled using REMD based on a 3-step PPC update. Next, the obtained Trp-cage folded conformation was then used to calculate the PPC in which another REMD was performed to explore the thermodynamic stability of Trp-cage. The theoretical melting temperature T m of ≈325 K was found to be in close agreement with experimental melting temperature, T m of 315 K. This indicates that the PPC was correctly predicting the temperature dependence. The current study provides a direct proof of how electrostatic polarization affects protein folding. 相似文献
62.
A rapid ion-pair HPLC method was developed and validated for the determination of eight polyprenylated xanthones including three pairs of epimers, namely morellic acid (MA), 30-hydroxygambogic acid (HGA), 30-hydroxyepigambogic acid (HEGA), isogambogic acid (IGA), epiisogambogic acid (EIGA), gambogenic acid (GNA), gambogic acid (GA), and epigambogic acid (EGA), in gamboge resin of Garcinia hanburyi. The separation was performed on a narrow bore C8 column with isocratic elution using a mixture of methanol-ACN-40 mM KH2PO4 buffer (37.5:37.5:25 v/v/v, containing 0.1% tetradecyltrimethylammonium bromide). The newly developed method was used to determine the contents of the eight compounds present in the gamboge. Results showed that GA and EGA are the dominant components of gamboge. The content ratio of each epimer pair remained constant, indicating that the content ratio of epimers can be used as a specific characteristic for the quality control of gamboge. 相似文献
63.
Single crystals of two liquid crystal compounds, 5‐{[4′‐(((pentyl)oxy)‐4‐biphenylyl)carbonyl]oxy}‐1‐pentyne (A3EO5) and 5‐{[(4′‐nonyloxy‐4‐biphenylyl)carbonyl]oxy}‐1‐pentyne (A3EO9), have been prepared by solution growth technique. The morphologies and structures of A3EO5 and A3EO9 crystals were investigated by wide angle X‐ray diffraction (WXRD), atom force microscope (AFM) and transmission electron microscope (TEM). In contrast to the same series of compounds which have a longer alkyl tail, 5‐{[(4′‐heptoxy‐4‐biphenylyl)carbonyl]oxy}‐1‐pentyne (A3EO7), 5‐{[(4′‐heptoxy‐4‐biphenylyl)oxy]carbonyl}‐1‐pentyne (A3E′O7) and A3EO9, A3EO5 shows strikingly different crystalline behavior. The former three compounds have only one crystal form, whereas A3EO5 exhibits polymorphism. Specifically, A3EO5 crystals grown from toluene solution show two crystal forms. The first one is crystal I which adopts a monoclinic P112/m space group with unit cell parameters of a?5.79 Å, b?8.34 Å, c?43.92 Å, γ?96°, and the other one is crystal II which adopts a monoclinic P112 space group with unit cell parameters of a?5.55 Å, b?7.38 Å, c?31.75 Å, γ?94°. When using dioxane as the solvent to grow A3EO5 crystal, we can selectively obtain crystal I. A3EO5 melt‐grown crystals also have two crystal forms which derive from crystal I and crystal II, respectively. The different crystalline behavior of the compounds should correlate with their different electron dipole moment resulting from the different length of alkyl tail. 相似文献
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The ray tracing method was applied to study etched tracks from α-particles in CR-39 solid-state nuclear track detectors. The transmission mode of a microscope operation was simulated. A track was considered as a set of small triangular elements, and the brightness of all elements was calculated systematically through the entire track to create the final image. Preliminary results are given for α-particle tracks in the CR-39 detector for initial energies of 4 and 4.5 MeV, and incident angles of 40 and 90°, respectively. Total reflection, as well as the slope of a surface element in the track wall, were identified as the main factors that affect the brightness of that element. At this stage, comparisons with experimental results can be made in terms of the average grey levels for the entire tracks. 相似文献
67.
A combined OH/acetone planar laser-induced fluorescence (PLIF) imaging technique that provides simultaneous visualizations of regions of unburned fuel and of combustion in a reacting flow is described. OH marks the location of chemical reaction and of combustion products, and acetone vapor, which is seeded into the fuel stream, marks unburned fuel. A single pulse from an ultraviolet laser is used to simultaneously excite both the OH and acetone, and the fluorescence from each is detected on separate cameras. Acetone spectroscopy and chemistry are reviewed to provide a basis for interpreting acetone fluorescence signals in high-temperature combusting environments. The imaging technique is applied to two nonpremixed turbulent reacting flows to assess the utility of the technique for visualizing the instantaneous flow structure and to illustrate the dependence of the interpretation of the acetone PLIF images on the flow conditions.Support was provided for this work by the Air Force Office of Scientific Research, Aerospace Sciences Directorate, with Julian Tishkoff as Technical Monitor, and is gratefully acknowledged. The contributions of Mr. T. C. Island in operating the supersonic flow facility are also greatly appreciated. 相似文献
68.
Kenneth Man-Kam Yip 《Theoretical and Computational Fluid Dynamics》1996,8(2):145-167
A new kind of symbolic program to aid the heuristic simplification of fluid models is presented. The program, AOM, employs order of magnitude analysis and method of dominant balance to generate simplified models. It has two novel features: (1) it uses heuristic techniques to decide what equations to solve and what algebra to do, and (2) it explains its deduction steps. The basic operation of AOM consists of five steps: (1) assign order of magnitude estimates to terms in the equations, (2) find maximal terms of each equation, i.e., terms that are not dominated by any other terms in the same equation, (3) consider all possible n-term dominant balance assumptions, (4) propagate the effects of the balance assumptions, and (5) remove partial models based on inconsistent balance assumptions. AOM also exploits constraints among equations and submodels to simplify complicated fluid models such as the triple-deck equations. Three annotated examples are presented to explain the operations of AOM. The implications for the development of computer-aided analysis programs for fluid dynamics and education are discussed.This research was funded in part by NSF NYI Award ECS-9357773 and CCR-9109567. 相似文献
69.
An optical TE-TM mode splitter and modulator with an improved design using a Y-junction waveguide by Ti-diffusion in a Y-cut LiNbO3 substrate has been fabricated and characterized. Improvements in fabrication and measurement techniques are discussed. Experimental results on the device characteristics are presented. 相似文献
70.
Congruence of arbitrary square matrices over an arbitrary field is treated here by elementary classical methods, and likewise for conjunctivity of arbitrary square matrices over an arbitrary field with involution. Uniqueness results are emphasized, since they are largely neglected in the literature. In particular, it is shown that a matrix S is congruent [conjunctive] to S0⊕S1 with S1 nonsingular, and that if S1 here is of maximal size among all nonsingular matrices R1 for which R0⊕R1 is congruent [conjunctive] to S, then the congruence [conjunctivity] class of S determines that of S1. Partially canonical forms (most of them already known) are derived, to the extent that they do not depend on the field. Nearly canonical forms are derived for “neutral” matrices (those congruent or conjunctive with block matrices with the two zero blocks being square). For a neutral matrix S over a field F,the F-congruence [F-conjunctivity] class of S is determined by the F-equivalence class of the pencil S+tS' [S+tS1] and, if the pencil is nonsingular, by the F[t]-equivalence class of S+tS' [S+tS1]. 相似文献