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1.
Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material. 相似文献
2.
Mustafa Çelebier Ertan Şahin Nilgün Ancın Nurşen Altuntaş Öztaş Selma Gül Öztaş 《应用有机金属化学》2007,21(10):viii-viii
The article referenced above was first published online on 30 August 2007 with incorrect pagination; the pagination has now been corrected online and in print. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
3.
In this paper, we introduce a new concept of semi-preemptive scheduling and we show how it can be used to derive a maximum-flow-based lower bound for the P|rj|Lmax which dominates the well-known preemptive lower bound. We show that, in some cases, the proposed bound strictly dominates the preemptive one while having the same complexity. 相似文献
4.
Md. Nur Alam Per B. Zetterlund Masayoshi Okubo 《Journal of polymer science. Part A, Polymer chemistry》2007,45(21):4995-5004
Bimolecular termination in nitroxide‐mediated radical polymerization in miniemulsion has been investigated through the heating of a polystyrene–2,2,6,6‐tetramethylpiperidinyl‐1‐oxy macroinitiator and its 4‐hydroxy‐2,2,6,6‐tetramethylpiperidinyl‐1‐oxy analogue in an aqueous toluene dispersion with sodium dodecyl benzenesulfonate as a surfactant at 125 °C. The level of bimolecular termination by combination, evaluated from the high‐molecular‐weight shoulder, was higher in miniemulsion than in solution and increased with decreasing particle size. Quantitative analysis revealed that these results cannot be rationalized solely by nitroxide partitioning to the aqueous phase. The results are explained by an interface effect, by which nitroxide is adsorbed or located at the aqueous–organic interface. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4995–5004, 2007 相似文献
5.
Summary Dielectric measurements on Na2B4O7(99.5%)−V2O5(0.5%) glass system, in the frequency range 10−3 to 104 Hz and temperature range 300 to 500 K, have been carried out. The normalized plots of complex capacitance have shown a single
mechanism responsible for conduction for both volume and surface measurements with their close values of activation energies
(0.67±0.03) eV and (0.64±0.03) eV, respectively. The low-frequency dispersion (LFD) behaviour has been observed to be perturbed
by the presence of more than one competing process. The impedance plots have shown a parallel combination of a capacitor (C) and a resistor (R), with some contribution of a dispersive element due to charge accumulation in the vicinity of the electrodes. The values
ofR andC were found to be of the same order of magnitude, for both surface and volume measurements. The observedR has shown a decrease with an increase in temperature due to an increase in mobility of Na+ ions, whereasC remains practicaly constant. The complex capacitance surface behaviour is dominated by volume, due to hygroscopy of this
glass system. 相似文献
6.
Eldefrawi ME Azer NL Nath N Anis NA Bangalore MS O'Connell KP Schwartz RP Wright J 《Applied biochemistry and biotechnology》2000,87(1):25-35
An automated flow fluorometer designed for kinetic binding analysis was adapted to develop a solid-phase competitive fluoroimmunoassay
for urinalysis of opiates. The solid phase consisted of polymer beads coated with commercial monoclonal antibodies (MAbs)
raised against morphine. Fluorescein-conjugated morphine (FL-MOR) was used as the fluorescein-labeled hapten. The dissociation
equilibrium constant (K
D
) for the binding of FL-MOR to the anti-MOR MAb was 0.23 nM. The binding of FL-MOR to the anti-MOR MAb reached steady state within minutes and was displaced effectively by morphine
and other opiates. Morphine-3-glucuronide (M3G), the major urinary metabolite of heroin and morphine, competed effectively
with FL-MOR in a concentration-dependent manner for binding to the antimorphine MAb and was therefore used to construct the
calibration curve. The sensitivity of the assay was 0.2 ng/mL for M3G. The assay was effective at concentrations of M3G from
0.2 to 50 ng/mL, with an IC50 of 2 ng/mL. Other opiates and heroin metabolites that showed >50% crossreactivity when present at 1 μg/mL included codeine,
morphine-6-glucuronide, and oxycodone. Methadone showed very low crossreactivity (<5%), which is a benefit for testing in
patients being treated for opiate addictions. The high sensitivity of the assay and the relatively high cutoff value for positive
opiate tests allows very small sample volumes (e.g., in saliva or sweat) to be analyzed. A double-blind comparison using 205
clinical urine samples showed good agreement between this single-step competitive assay and a commercially performed enzyme
multiplied immunoassay technique for the detection of opiates and benzoylecgonine (a metabolite of cocaine). 相似文献
7.
Organoclays can be prepared by modification of the surface with a cationic surface active compound and used for the immobilisation or separation of non-polar contaminants from polluted waters. In this work pumice is used instead of clay material. Batch system experiments were performed for the modification of pumice surface with hexadecyltrimethylammonium bromide. Modification of pumice and then the sorption of pesticide, Fenvalerate, from water have been traced by FT-IR spectroscopy. 相似文献
8.
A method is described to evaluate backbone interactions in proteins via computational unnatural amino acid mutagenesis. Several N-acetyl polyalanyl amides (AcA(n)NH(2)) were optimized in the representative helical (3(10)-, 4(13)-, and a "hybrid" kappa-helix, n = 7, 9, 10, 14) and hairpin (two- and three-stranded antiparallel beta-sheets with type I turns betaalphaalphaepsilon, n = 6, 9, 10) conformations, and extended conformers of N-acetyl polyalanyl methylamides (n = 2, 3) were used to derive multistranded beta-sheet fragments. Subsequently, each residue of every model structure was substituted, one at a time, with l-lactic acid. The resulting mutant structures were again optimized, and group-transfer energies DeltaE(GT) were obtained as heats of the isodesmic reactions: AcA(n)NHR + AcOMe --> AcA(x)LacA(y)NHR + AcNHMe (R = H, CH(3)). These group-transfer energies correlate with the degree of charge polarization of the substituted peptide linkages as measured by the difference Deltae in H and O Mulliken populations in HN-C=O and with the H-bond distances in the "wild-type" structures. A good correlation obtains for the HF/3-21G and B3LYP/6-31G* group-transfer energies. The destabilization effects are interpreted in terms of loss of interstrand and intrastrand H-bonds, decrease in Lewis basicity of the C=O group, and O...O repulsion. On the basis of several comparisons of Ala --> Lac DeltaE(GT)'s with heats of the NH --> CH(2) substitutions, the latter contribution is estimated (B3LYP/6-31G*) to range between 1.5 and 2.4 kcal mol(-1), a figure close to the recent experimental DeltaDeltaG(o) value of 2.6 kcal mol(-1) (McComas, C. C.; Crowley, B. M.; Boger, D. L. J. Am.Chem. Soc. 2003, 125, 9314). The partitioning yields the following maximum values of the electronic association energy of H-bonds in the examined sample of model structures (B3LYP/6-31G* estimates): 3(10)-helix D(e) = -1.7 kcal mol(-1), alpha-helix D(e) = -3.8 kcal mol(-1), beta-sheet D(e) = -6.1 kcal mol(-1). The premise of experimental evaluations of the backbone-backbone H-bonding that Ala --> Lac substitution in proteins is isosteric (e.g., Koh, J. T.; Cornish, V. W.; Schultz, P. G. Biochemistry 1997, 36, 11314) is often but not always corroborated. Examination of the integrity of H-bonding pattern and phi(i), psi(i) distribution identified several mutants with significant distortions of the "wild-type" structure resulting inter alia from the transitions between i, i + 3 and i, i + 4 H-bonding in helices, observed previously in the crystallographic studies of depsipeptides (Ohyama, T.; Oku, H.; Hiroki, A.; Maekawa, Y.; Yoshida, M.; Katakai, R. Biopolymers 2000, 54, 375; Karle, I. L.; Das, C.; Balaram, P. Biopolymers 2001, 59, 276). Thus, the isodesmic reaction approach provides a simple way to gauge how conformation of the polypeptide chain and dimensions of the H-bonding network affect the strength of backbone-backbone C=O...HN bonds. The results indicate that the stabilization provided by such interactions increases on going from 3(10)-helix to alpha-helix to beta-sheet. 相似文献
9.
Mehmood A Malik A Anis I Khan PM Riaz M Makhmoor T Choudhary MI 《Natural product letters》2002,16(6):371-376
Two new oleanane triterpenes; 2alpha,3alpha,24-trihydroxyolean-12-ene-28,30-dioic acid ([structure: see text]) and 2alpha,3alpha,24,28-tetrahydroxyolean-12-ene ([structure: see text]) have been isolated from the roots of Atropa acuminata. Anti-oxidant p-hydroxyphenethyl trans-ferulate ([structure: see text]), beta-sitosterol-3-O-beta-D-glucopyranoside ([structure: see text]) and oleanolic acid ([structure: see text]) have also been reported for the first time from this species. The structures were determined by spectroscopic studies including 2D-NMR. 相似文献
10.
Nur Erdem 《Analytica chimica acta》2004,505(1):59-65
The interferences between arsenic and antimony on each other during the hydride generation atomic absorption spectrometry (HGAAS) determination of arsenic and antimony using a quartz tube atomizer (QTA) were examined. In order to eliminate or reduce such interferences by selective heat decomposition of arsine and stibine, a Pyrex adsorption U-tube trap containing glass wool was placed between the drying tube and the quartz tube atomizer. Although at 250 °C stibine decomposes and is held almost completely by the trap, arsine is also decomposed to an extent of 24% and, therefore, thermal decomposition is not useful to eliminate antimony interference on arsenic determination. The effect of coating the glass wool in the U-tube with antimony on the arsenic suppression of the antimony signal was studied. The results showed that the antimony coating in the U-tube could not hold arsenic effectively and its interference on the antimony signal could not be eliminated by this means. In the second part of the study, oxygen was supplied to the quartz tube atomizer during atomization in order to study the effect of supplying oxygen on the antimony signal and on the interference of arsenic in the antimony determination. Sensitivity was increased in the presence of oxygen and interferences of arsenic on antimony determination was decreased by about 10% when oxygen was supplied. It was also observed that the extent of interferences depended mainly on the interferent concentration rather than the analyte concentration. 相似文献