Achieving Molecular Recognition of Structural Analogues in Surface-Enhanced Raman Spectroscopy: Inducing Charge and Geometry Complementarity to Mimic Molecular Docking

Molecular recognition of complex isomeric biomolecules remains challenging in surface-enhanced Raman scattering (SERS) spectroscopy due to their small Raman cross-sections and/or poor surface affinities. To date, the use of molecular probes has achieved excellent molecular sensitivities but still suffers from poor spectral specificity. Here, we induce “charge and geometry complementarity” between probe and analyte as a key strategy to achieve high spectral specificity for effective SERS molecular recognition of structural analogues. We employ 4-mercaptopyridine (MPY) as the probe, and chondroitin sulfate (CS) disaccharides with isomeric sulfation patterns as our proof-of-concept study. Our experimental and in silico studies reveal that “charge and geometry complementarity” between MPY's binding pocket and the CS sulfation patterns drives the formation of site-specific, multidentate interactions at the respective CS isomerism sites, which “locks” each CS in its analogue-specific complex geometry, akin to molecular docking events. Leveraging the resultant spectral fingerprints, we achieve > 97 % classification accuracy for 4 CSs and 5 potential structural interferences, as well as attain multiplex CS quantification with < 3 % prediction error. These insights could enable practical SERS differentiation of biologically important isomers to meet the burgeoning demand for fast-responding applications across various fields such as biodiagnostics, food and environmental surveillance.     

Efficiency decomposition for parallel production systems

For production systems composed of parallel processes, the system efficiency will more properly represent the aggregate performance of the component processes if the operation of each process is taken into consideration. Several approaches have been proposed for measuring the efficiency of parallel production systems. By requiring the same factor to have the same virtual multiplier, the proposed method is able to calculate the system and process efficiencies at the same time. Moreover, the former can be decomposed into a weighted average of the latter. A system is efficient only if all of its component processes are efficient. Chemistry departments in the UK are used as an example, where teaching and research are two major functions of the department. The relationship between the system and process efficiencies which holds for the case of constant returns to scale can be extended to the case of variable returns to scale.

     

Modified Lagrangian vortex method with improved boundary conditions for water waves past a thin bottom‐standing barrier

Herein, the modified Lagrangian vortex method (LVM), a hybrid analytical‐numerical algorithm per se, is devised to simulate the process of vortex formation and shedding from the sharp edge of a zero‐thickness vertical plate under linear water‐wave attack. Application of the Helmholtz decomposition facilitates a convenient switch between the inviscid‐ and viscous‐flow models, thereby enabling easy incorporation of vorticity effects into the potential‐flow calculations for the viscous‐dominated region. In evaluating the potential‐flow component, making good use of the quickly convergent technique with singular basis functions, correctly capturing the singular behavior in velocity fields near the tip of the plate, leads to a considerable reduction of computational burdens and to 12‐decimal‐place accuracy. The viscous correction is carried out via the meshless LVM with improved boundary conditions. Comparisons with previously published results show good agreement. Simulations of vortex generation and evolution illuminate the ability of the present method, and provide a supplement to pertinent experimental works. The hybrid scheme proposed herein allows flexibility for the former LVM and convenience in the code development. Such a compromise fits particularly well for the high‐resolution modeling of sharp‐edged vortex shedding without heavy numerical developments. Copyright © 2014 John Wiley & Sons, Ltd.     

Efficiency measurement using independent component analysis and data envelopment analysis

Efficiency measurement is an important issue for any firm or organization. Efficiency measurement allows organizations to compare their performance with their competitors’ and then develop corresponding plans to improve performance. Various efficiency measurement tools, such as conventional statistical methods and non-parametric methods, have been successfully developed in the literature. Among these tools, the data envelopment analysis (DEA) approach is one of the most widely discussed. However, problems of discrimination between efficient and inefficient decision-making units also exist in the DEA context (Adler and Yazhemsky, 2010). In this paper, a two-stage approach of integrating independent component analysis (ICA) and data envelopment analysis (DEA) is proposed to overcome this issue. We suggest using ICA first to extract the input variables for generating independent components, then selecting the ICs representing the independent sources of input variables, and finally, inputting the selected ICs as new variables in the DEA model. A simulated dataset and a hospital dataset provided by the Office of Statistics in Taiwan’s Department of Health are used to demonstrate the validity of the proposed two-stage approach. The results show that the proposed method can not only separate performance differences between the DMUs but also improve the discriminatory capability of the DEA’s efficiency measurement.     

Large-scale magnetic fields from inflation due to a <Emphasis Type="Italic">CPT</Emphasis>-even Chern–Simons-like term with Kalb–Ramond and scalar fields

We investigate the generation of large-scale magnetic fields due to the breaking of the conformal invariance in the electromagnetic field through the CPT-even dimension-six Chern–Simons-like effective interaction with a fermion current by taking account of the dynamical Kalb–Ramond and scalar fields in inflationary cosmology. It is explicitly demonstrated that magnetic fields on 1 Mpc scale with the field strength of ∼10⁻⁹ G at the present time can be induced.     

Enhanced Multiparty Controlled QSDC Using GHZ State

Recently, Gao et al. [Opt. Commun. 283 (2010) 192] pointed out that Wang et al.'s multiparty controlled quantum secure directcommunication (CQSDC) protocol [Opt. Commun. 266 (2006)732] has the information leakage problem and proposed an improvedprotocol. However, in the improved protocol, due to the introductionof an additional random sampling to avoid the weakness, the qubitefficiency is decreased. By introducing the base changing techniqueto the random sampling in Wang et al.'s protocol, this study overcomesthe information leakage problem and provides a better qubit efficiency.