An attribute weight based feedback model for multiple attributive group decision analysis problems with group consensus requirements in evidential reasoning context

In an evidential reasoning context, a group consensus (GC) based approach can model multiple attributive group decision analysis problems with GC requirements. The predefined GC is reached through several rounds of group analysis and discussion (GAD) in the approach. However, the GAD with no guidance may not be the most appropriate way to reach the predefined GC because several rounds of GAD will spend a lot of time of all experts and yet cannot help them to effectively emphasize on the assessments which primarily damage the GC. In this paper, an attribute weight based feedback model is constructed to effectively identify the assessments primarily damaging the GC and accelerate the GC convergence. Considering important attributes with the weights more than or at least equal to the mean of the weights of all attributes, the feedback model constructs identification rules to identify the assessments damaging the GC for the experts to renew. In addition, a suggestion rule is introduced to generate appropriate recommendations for the experts to renew their identified assessments. The identification rules are constructed at three levels including the attribute, alternative and global levels. The feedback model is used to solve an engineering project management software selection problem to demonstrate its detailed implementation process, its validity and applicability, and its advantages compared with the GC based approach.     

Energy law preserving C finite element schemes for phase field models in two-phase flow computations

We use the idea in [33] to develop the energy law preserving method and compute the diffusive interface (phase-field) models of Allen–Cahn and Cahn–Hilliard type, respectively, governing the motion of two-phase incompressible flows. We discretize these two models using a C⁰ finite element in space and a modified midpoint scheme in time. To increase the stability in the pressure variable we treat the divergence free condition by a penalty formulation, under which the discrete energy law can still be derived for these diffusive interface models. Through an example we demonstrate that the energy law preserving method is beneficial for computing these multi-phase flow models. We also demonstrate that when applying the energy law preserving method to the model of Cahn–Hilliard type, un-physical interfacial oscillations may occur. We examine the source of such oscillations and a remedy is presented to eliminate the oscillations. A few two-phase incompressible flow examples are computed to show the good performance of our method.     

Identification of Interaction Pressure Between Structure and Explosive with Inverse Approach

An inverse approach for the identification of the time-dependent localized interaction pressure between a structure and an explosive has been proposed and developed. In this approach, surface measurements of structural response (displacement and velocity) are integrated with numerical simulations to identify the spatial and time-dependent interaction pressure (i.e. the normal traction) on a structure surface. For verification and validation purposes, numerical simulations are used to (a) generate the time-dependent displacement and velocity fields on the free surface of the specimen at specified time intervals, (b) form a blast wave and compute the resulting interaction traction field between the structure and blast wave on the interaction interface for comparison to inverse predictions. In particular, validation of the proposed approach was performed using numerical simulation results for an underwater explosion, with excellent agreement between the identified interaction traction and the simulation generated interaction traction up to and including the maximum traction condition. To demonstrate the potential of the method, the proposed inverse procedure was employed to estimate the interaction traction field on a thin aluminum specimen subjected to transient pressure loading through detonation of explosive buried in sand.     

Hit identification against peptidyl-prolyl isomerase of Theileria annulata by combined virtual high-throughput screening and molecular dynamics simulation approach

Theileria annulata secretes peptidyl prolyl isomerase enzyme (TaPIN1) to manipulate the host cell oncogenic signaling pathway by disrupting the tumor suppressor F-box and WD repeat domain-containing 7 (FBW7) protein level leading to an increased level of c-Jun proto-oncogene. Buparvaquone is a hydroxynaphthoquinone anti-theilerial drug and has been used to treat theileriosis. However, TaPIN1 contains the A53 P mutation that causes drug resistance. In this study, potential TaPIN1 inhibitors were investigated using a library of naphthoquinone derivatives. Comparative models of mutant (m) and wild type (wt) TaPIN1 were predicted and energy minimization was followed by structure validation. A naphthoquinone (hydroxynaphthalene-1,2-dione, hydroxynaphthalene-1,4-dione) and hydroxynaphthalene-2,3-dione library was screened by Schrödinger Glide HTVS, SP and XP docking methodologies and the docked compounds were ranked by the Glide XP scoring function. The two highest ranked docked compounds Compound 1 (4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,2-dione) and Compound 2 (6-acetyl-1,4,5,7,8-pentahydroxynaphthalene-2,3-dione) were used for further molecular dynamics (MD) simulation studies. The MD results showed that ligand Compound 1 was located in the active site of both mTaPIN1 and wtTaPIN1 and could be proposed as a potential inhibitor by acting as a substrate antagonist. However, ligand Compound 2 was displaced away from the binding pocket of wtTaPIN1 but was located near the active site binding pocket of mTaPIN1 suggesting that could be selectively evaluated as a potential inhibitor against the mTaPIN1. Compound 1 and Compound 2 ligands are potential inhibitors but Compound 2 is suggested as a better inhibitor for mTaPIN1. These ligands could also further evaluated as potential inhibitors against human peptidyl prolyl isomerase which causes cancer in humans by using the same mechanism as TaPIN1.     

Physalis method for heterogeneous mixtures of dielectrics and conductors: Accurately simulating one million particles using a PC

Prosperetti’s seminal Physalis method, an Immersed Boundary/spectral method, had been used extensively to investigate fluid flows with suspended solid particles. Its underlying idea of creating a cage and using a spectral general analytical solution around a discontinuity in a surrounding field as a computational mechanism to enable the accommodation of physical and geometric discontinuities is a general concept, and can be applied to other problems of importance to physics, mechanics, and chemistry. In this paper we provide a foundation for the application of this approach to the determination of the distribution of electric charge in heterogeneous mixtures of dielectrics and conductors. The proposed Physalis method is remarkably accurate and efficient. In the method, a spectral analytical solution is used to tackle the discontinuity and thus the discontinuous boundary conditions at the interface of two media are satisfied exactly. Owing to the hybrid finite difference and spectral schemes, the method is spectrally accurate if the modes are not sufficiently resolved, while higher than second-order accurate if the modes are sufficiently resolved, for the solved potential field. Because of the features of the analytical solutions, the derivative quantities of importance, such as electric field, charge distribution, and force, have the same order of accuracy as the solved potential field during postprocessing. This is an important advantage of the Physalis method over other numerical methods involving interpolation, differentiation, and integration during postprocessing, which may significantly degrade the accuracy of the derivative quantities of importance. The analytical solutions enable the user to use relatively few mesh points to accurately represent the regions of discontinuity. In addition, the spectral convergence and a linear relationship between the cost of computer memory/computation and particle numbers results in a very efficient method. In the present paper, the accuracy of the method is numerically investigated by example computations using one dielectric particle, one isolated conductor particle, one conductor particle connected to an external source with imposed voltage, and two conductor/dielectric particles with strong interactions. The efficiency of the method is demonstrated with one million particles, which suggests that the method can be used for many important engineering applications of broad interest.     

A ladder conjugated polymer transducer for solid-contact Cu2+-selective electrodes

In recent years, there has been a pronounced interest in solid-contact ion-selective electrodes （SC-ISEs）, with emphasis on the use of conducting polymers as ion-to-electron transducer. In this work, a ladder conjugated polymer, thieno[3,2-b]thiophene （LCPT）, was investigated in fabricating Cu2＋-selective electrodes for the first time. The resulting electrodes were characterized by electrochemical impedance spectroscopy （EIS）, chronopotentiometry, and the water layer test. Results proved that the active LCPT facilitates the ion-to-electron transduction, and avoids the detrimental aqueous layer formed at the interface of SC-ISEs.     

Self‐Assembly of Pyridinium‐Functionalized Anthracenes: Molecular‐Skeleton‐Directed Formation of Microsheets and Microtubes

Two amphiphilic regioisomers, 9‐AP (1‐[11‐(9‐anthracenylmethoxy)‐11‐oxoundecyl]pyridinium bromide), and 2‐AP (1‐[11‐(2‐anthracenyl methoxy)‐11‐oxoundecyl]pyridinium bromide), were synthesized and their assembly behaviors were studied. Due to the anisotropic features of the anthracene structure, different substituted positions on the anthracene ring lead 9‐AP and 2‐AP to adapt “shaver” and “spatula”‐like molecular shapes, respectively, which consequently dictate the structure of their final assemblies. While “shaver”‐shaped 9‐AP assembled into microsheets, driven by π–π interactions, “spatula”‐shaped 2‐AP assembled into microtubular structures, promoted primarily by charge‐transfer interactions.     

Revisit of a series of ICT fluorophores: skeletal characterization,structural modification,and spectroscopic behavior

We have revisited the synthesis of a series of ICT fluorophores, which were reported to have a core structure of 8-oxo-8H-acenaphtho[1,2-b]pyrrol-9-carbonitrile. However, based on the 2D NMR and X-ray diffraction analysis, their core structure was corrected as 1-oxo-1H-phenalene-2,3-dicarbonitrile (1). Compound 1 shows a highly electron-deficient nature and can easily undergo oxidative S_NAr^H reaction on the naphthyl ring to produce a series of novel ICT fluorophores. The regioselectivity of this substitution reaction was studied by introduction of representative nucleophiles. Moreover, due to the strong rigidity and efficient ICT nature, the obtained fluorescent dyes display very good spectroscopic properties even in an aqueous environment.     

Structural Factors and Mechanisms Underlying the Improved Photodynamic Cell Killing with Silicon Phthalocyanine Photosensitizers Directed to Lysosomes Versus Mitochondria

The phthalocyanine photosensitizer Pc 4 has been shown to bind preferentially to mitochondrial and endoplasmic reticulum membranes. Upon photoirradiation of Pc 4-loaded cells, membrane components, especially Bcl-2, are photodamaged and apoptosis, as indicated by activation of caspase-3 and cleavage of poly(ADP-ribose) polymerase, is triggered. A series of analogs of Pc 4 were synthesized, and the results demonstrate that Pcs with the aminopropylsiloxy ligand of Pc 4 or a similar one on one side of the Pc ring and a second large axial ligand on the other side of the ring have unexpected properties, including enhanced cell uptake, greater monomerization resulting in greater intracellular fluorescence and three-fold higher affinity constants for liposomes. The hydroxyl-bearing axial ligands tend to reduce aggregation of the Pc and direct it to lysosomes, resulting in four to six times more killing of cells, as defined by loss of clonogenicity, than with Pc 4. Whereas Pc 4-PDT photodamages Bcl-2 and Bcl-xL, Pc 181-PDT causes much less photodamage to Bcl-2 over the same dose–response range relative to cell killing, with earlier cleavage of Bid and slower caspase-3-dependent apoptosis. Therefore, within this series of photosensitizers, these hydroxyl-bearing axial ligands are less aggregated than is Pc 4, tend to localize to lysosomes and are more effective in overall cell killing than is Pc 4, but induce apoptosis more slowly and by a modified pathway.