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131.
The dependent relation between temperature and pressure of supercritical CO2+ ethanol binary system under the pressure range from 5 to 10 MPa with the variety of densities and mole fractions of ethanol
that range from 0 to 2% was investigated by the static visual method in a constant volume. The critical temperature and pressure
were experimentally determined simultaneously. The PTρ figures at different ethanol contents were described based on the determined pressure and temperature data, from which pressure
of supercritical CO2 + ethanol binary system was found to increase linearly with the increasing temperature. P-T lines show certain convergent feature in a specific concentration of ethanol and the convergent points shift to the region
of higher temperature and pressure with the increasing ethanol compositions. Furthermore, the effect of density and ethanol
concentration on the critical point of CO2 + ethanol binary system was discussed in details. Critical points increase linearly with the increasing mole fraction of
ethanol in specific density and critical points change at different densities. The critical compressibility factors Zc of supercritical CO2 + ethanol binary systems at different compositions of ethanol were calculated and Z
c
-ρ figure was obtained accordingly. It was found from Z
c
-ρ figure that critical compressibility factors of supercritical CO2 unitary or binary systems decline linearly with the increasing density, by which the critical point can be predicted precisely. 相似文献
132.
133.
Factor Xa is a serine protease which activates thrombin and plays a key regulatory role in the blood-coagulation cascade. Factor Xa is at the crossroads of the extrinsic and intrinsic pathways of coagulation and, hence, has become an important target for the design of anti-thrombotics (inhibitors). It is not known to be involved in other processes than hemostasis and its binding site is different to that of other serine proteases, thus facilitating selective inhibition. The design of high-affinity selective inhibitors of factor Xa requires knowledge of the structural and dynamical characteristics of its active site. The three-dimensional structure of factor Xa was resolved by X-ray crystallography and refined at 2.2 Å resolution by Padmanabhan and collaborators. In this article we present results from molecular dynamics simulations of the catalytic domain of factor Xa in aqueous solution. The simulations were performed to characterise the mobility and flexibility of the residues delimiting the unoccupied binding site of the enzyme, and to determine hydrogen bonding propensities (with protein and with solvent atoms) of those residues in the active site that could interact with a substrate or a potential inhibitor. The simulation data is aimed at facilitating the design of high-affinity selective inhibitors of factor Xa. 相似文献
134.
Investigation of the Interactions of β‐Peptides with DNA Duplexes by Circular Dichroism Spectroscopy
Kenji Namoto James Gardiner Thierry Kimmerlin Dieter Seebach 《Helvetica chimica acta》2006,89(12):3087-3103
The interaction of β‐peptides with the DNA duplexes of dA20dT20 and a GCN4‐binding CRE sequence was examined. To gauge the factors that govern these interactions, two β‐pentadecapeptides, 1 and 2 , a β‐dodecapeptide, 3 , three β‐decapeptides, 4 – 6 , three β‐heptapeptides, 7 – 9 , and β‐octaarginine 10 were designed and synthesized. The β‐peptides were conceived to adopt a β‐peptide 314 helix, in which the side chains at position i and i + 3 are aligned vertically along one side of the helix. The side chains of Lys, Asn, and Arg were positioned such that potential H‐bonding sites were created for a helical conformation to interact with the base pairs of DNA. CD Analysis showed that β‐peptides 1, 2 , and 10 interacted with dA20dT20. In addition, β‐peptides 1 and 2 showed significant interaction with a DNA‐duplex 20mer containing the ATF/CREB recognition sequence for the regulatory protein GCN4. It is impossible, at this stage of the investigation, to make a safe proposal about the actual nature of the interaction of the structures(s) of the complexes, the formation of which is suggested by the CD spectra reported herein. 相似文献
135.
Densities and sound velocities of binary mixtures of cyclohexanone, 2-butanone, 1,4-dioxane and 1,2-dimethoxyethane were measured
at 298.15 K and also the densities at 303.15 K. Excess volumes were determined from densities. Isentropic compressibilities
were determined from densities and sound velocities, and excess thermal expansion factors were determined from excess volumes
of two temperatures. Excess isothermal compressibilities and excess isochoric heat capacities were then estimated using excess
isobaric heat capacities previously reported. Excess volumes and excess isentropic and isothermal compressibilities were negative
except for cyclohexanone+1,4-dioxane system.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
136.
A Dale-Eisinger style analysis (R. E. Daleet al., Biophys. J.
26, 161, 1979) is used to produce three-dimensional plots that display the limits on the average orientation factor k
2 that is required to calculate molecular distances in F-actin from fluorescence resonance energy transfer measurements. Maxima and minima plots are generated for the transfer of energy from a donor to a single acceptor and for transfer to multiple acceptors that are related by F-actin helical symmetry. The analysis is performed in terms of dipole cone half-angles rather than depolarization factors, in order to facilitate the modeling of the multiple acceptor problem. Calculations are carried out under the restrictive condition of a single electric dipole moment per fluorophore. In addition, both surface and volume averaging of the donor and acceptor dipoles are considered. Comparisons between the plots show that for the multiple acceptor cases with F-actin symmetry, there is a great reduction in the range for maxima and minima limits on k
2. The calculations also suggest guidelines for the choice of fluorescence label that will result in an average orientation factor occurring within acceptable limits, i.e., inside the limits for which k
2=2/3 may be employed. Thus, without having detailed knowledge of the mean donor or acceptor dipole relative orientations, the use of k
2=2/3 in radial coordinate studies of F-actin is more than reasonable and is fairly assured of being correct. 相似文献
137.
XPS定量分析及其在CdTe(Ⅲ)面识别化学物种中的应用 总被引:3,自引:0,他引:3
我们用谱仪能量传输函数修正的相对原子灵敏度因子获得了XPS定量数据。通过将定量结果与结合能的化学位移相结合的方法,分析了CdTe表面的两个氧化过程,结果表明,机械抛光样品表面的构成是:66%CdTe,28.9%的Cd(OH)2和5.1%TeOx(X>2),而经化学抛光的表面构成是∶84.4%的TdTeO4和15.6%TeOx(X>1)。 相似文献
138.
We report the design and validation of a fast empirical function for scoring RNA-ligand interactions, and describe its implementation within RiboDock, a virtual screening system for automated flexible docking. Building on well-known protein-ligand scoring function foundations, features were added to describe the interactions of common RNA-binding functional groups that were not handled adequately by conventional terms, to disfavour non-complementary polar contacts, and to control non-specific charged interactions. The results of validation experiments against known structures of RNA-ligand complexes compare favourably with previously reported methods. Binding modes were well predicted in most cases and good discrimination was achieved between native and non-native ligands for each binding site, and between native and non-native binding sites for each ligand. Further evidence of the ability of the method to identify true RNA binders is provided by compound selection ('enrichment factor') experiments based around a series of HIV-1 TAR RNA-binding ligands. Significant enrichment in true binders was achieved amongst high scoring docking hits, even when selection was from a library of structurally related, positively charged molecules. Coupled with a semi-automated cavity detection algorithm for identification of putative ligand binding sites, also described here, the method is suitable for the screening of very large databases of molecules against RNA and RNA-protein interfaces, such as those presented by the bacterial ribosome. 相似文献
139.
J. Ghazouani 《Thermochimica Acta》2005,432(1):10-19
Volumetric properties of several low acentric factor fluids (Ar, CH4, C2H6, Kr, N2, Ne, O2, Xe) as well as CO2 are modeled using the Bender equation of state. This equation is a linear function of 19 adjustable parameters, which are evaluated from properties data, using a linear numerical procedure. The validity of the EOS is tested by calculating the Joule-Thomson inversion curve. A simple model is in particular used to correlate the inversion properties predicted by the Bender equation, expressed in term of reduced pressure as a function of reduced temperatures ranging from 0.8 to 6. The simple correlation reproduces accurately the used data. We employ data on state behaviour ρ(P,T) of homogeneous fluid phases, vapour-liquid equilibrium, second virial coefficient and the coordinates of the critical point. 相似文献
140.
《Arabian Journal of Chemistry》2020,13(2):4082-4091
In present study, an investigation was carried out to develop and validate an analytical method for the selective extraction and determination of griseofulvin (GSF) from plasma samples. For this purpose, a rational approach was made to synthesize and characterize the surface molecularly imprinted polymers (SMIPs). The SMIPs were utilized as solid phase extraction (SPE) sorbents. The SMIPs were prepared by using GSF as template molecule on the surface of modified silica particles through a non-covalent technique. The particles demonstrated high adsorption capacity (119.1 µg/mL), fast adsorption equilibrium time (30 min) and good recognition selectivity for the template drug. The scanning electron microscopy and infrared spectroscopy were used to explain the structural and morphological characteristics of the SMIPs and surface non-imprinted polymers. The SPE method was combined with HPLC for plasma analysis. The method validation results demonstrated that the established method possessed good linearity for GSF ranging from 0.1 to 50 µg/mL (R2 = 0.997). The limit of detection for this method was 0.02 µg/mL for rat plasma samples. The recoveries of GSF from spiked plasma samples were (90.7–97.7%) and relative standard deviations were (0.9–4.5%). Moreover, the SMIPs as selective SPE sorbent can be reused more than 8 times which is a clear advantage over commercial SPE sorbents. Finally, the usefulness of the proposed strategy was assessed by extraction and detection of GSF in real rat plasma samples. 相似文献