Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. II. Self-avoiding chains

In the preceding paper [A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos J. Chem. Phys. (in press)] we introduced wavelet-accelerated Monte Carlo (WAMC), a coarse-graining methodology based on the wavelet transform, as a method for sampling polymer chains. In the present paper, we extend our analysis to consider excluded-volume effects by studying self-avoiding chains. We provide evidence that the coarse-grained potentials developed using the WAMC method obey phenomenological scaling laws, and use simple physical arguments for freely jointed chains to motivate these laws. We show that coarse-grained self-avoiding random walks can reproduce results obtained from simulations of the original, more-detailed chains to a high degree of accuracy, in orders of magnitude less time.     

Validation of a headspace trap gas chromatography and mass spectrometry method for the quantitative analysis of volatile compounds from degraded rapeseed oil

Due to lipid oxidation, off‐flavors, characterized by a fishy odor, are emitted during the heating of rapeseed oil in a fryer and affect the flavor of rapeseed oil even at low concentrations. Thus, there is a need for analytical methods to identify and quantify these products. To study the headspace composition of degraded rapeseed oil, and more specifically the compounds responsible for the fishy odor, a headspace trap gas chromatography with mass spectrometry method was developed and validated. Six volatile compounds formed during the degradation of rapeseed oil were quantified: 1‐penten‐3‐one, (Z)‐4‐heptenal, hexanal, nonanal, (E,E)‐heptadienal, and (E)‐2‐heptenal. Validation using accuracy profiles allowed us to determine the valid ranges of concentrations for each compound, with acceptance limits of 40% and tolerance limits of 80%. This method was then successfully applied to real samples of degraded oils.     

Using ANOVA-PCA for discriminant analysis: application to the study of mid-infrared spectra of carrageenan gels as a function of concentration and temperature

In this work the ANOVA-PCA method is applied to a MIR spectroscopy dataset of carrageenan in order to evaluate which of the factors within its fixed effects experimental design are significant in relation to the residual error. The factors defined in the experimental design are concentration (1% and 2%), temperature (30, 40, 45, 50, and 60 degrees C), day (1 and 2) and sample (20 samples, 3 repetitions). The two factors, concentration and temperature, were considered as significant and the main features related with its physico-chemical properties were identified. It is also of interest to acquire a better understanding of the interaction between concentration and temperature and its effect on the adhesion of gels onto the surface of contact. In fact, no significant interaction was found between the two factors, but it was shown that the factor temperature behaves in a non-linear way. As classification using the ANOVA-PCA procedure has not been developed until now, a new method is proposed for the classification of new samples in respect to the levels of each significant factor.     

New concedpts for high frequency and high power frequency multipliers and their impact on quasi-optical monolithic array design

Varactors have been extensively employed for harmonic generation, where high cut-off frequency is dependent upon small C _min , which is typically achieved using small device active area. However, small area limits the output power. Furthermore, the power and frequency dependences of the series resistance in the epitaxial region degrade the efficiency and cut-off frequency as well. As a result, currently utilized varactors are only officient for relatively low power generation and limited output frequency. Herein, we describe our new approach where by epitaxially stacking single quantum barrier structures, more than an order of magnitude improvement in cut-off frequency and power handling ability may be possible. Alternatively, by combining a Schottky barrier with stacked single quantum barriers, superior performance can also be achieved. These concepts can be readily employed for quasi-optical frequency multiplier arrays, and appear to result in simplified fabrication compared to other devices.The design of high performance quasi optical arrays requires optimization of the passive (metalization) grid as well as the embedded semiconductor devices. Recent work has resulted in an improved impedance model for the standard diode-loaded strip array, including a quantitative estimate of the shunt capacitance introduced across the diode by the discontinuity of the metal strip at the diode site (gap). The value of this capacitance exceeds the predictedC _min for these new devices. We discuss two grid design approaches that can suppress this capacitance.     

Molecular recognition of protein surfaces: high affinity ligands for the CBP KIX domain

Potent and specific inhibitors of protein.protein interactions have potential both as therapeutic compounds and biological tools, yet discovery of such molecules remains a challenge. Our laboratory has recently described a strategy, called protein grafting, for the identification of miniature proteins that bind protein surfaces with high affinity and specificity and inhibit the formation of protein.protein complexes. In protein grafting, those residues that comprise a functional alpha-helical binding epitope are stabilized on the solvent-exposed alpha-helical face of the small yet stable protein avian pancreatic polypeptide (aPP). Here we use protein grafting in combination with molecular evolution by phage display to identify phosphorylated peptide ligands that recognize the shallow surface of CBP KIX with high nanomolar to low micromolar affinity. Furthermore, we show that grafting of the CBP KIX-binding epitope of CREB KID onto the aPP scaffold yields molecules capable of high affinity recognition of CBP KIX even in the absence of phosphorylation. Importantly, both classes of designed ligands exhibit high specificity for the target CBP KIX domain over carbonic anhydrase and calmodulin, two unrelated proteins that bind hydrophobic or alpha-helical molecules that might be encountered in vivo.     

Optimal linearized Poisson-Boltzmann theory applied to the simulation of flexible polyelectrolytes in solution

Optimal linearized Poisson-Boltzmann (OLPB) theory is applied to the simulation of flexible polyelectrolytes in solution. As previously demonstrated in the contexts of the cell model [H. H. von Grunberg, R. van Roij, and G. Klein, Europhys. Lett. 55, 580 (2001)] and a particle-based model [B. Beresfordsmith, D. Y. C. Chan, and D. J. Mitchell, J. Colloid Interface Sci. 105, 216 (1985)] of charged colloids, OLPB theory is applicable to thermodynamic states at which conventional, Debye-Huckel (DH) linearization of the Poisson-Boltzmann equation is rendered invalid by violation of the condition that the electrostatic coupling energy of a mobile ion be much smaller than its thermal energy throughout space, |nu(alpha)e psi(r)|相似文献