Electrophoretic methods for analysis of urinary polypeptides in IgA-associated renal diseases

We evaluated the utility of SDS-PAGE/Western blot and CE coupled with MS (CE-MS) for detection of urinary polypeptide biomarkers of renal disease in patients with IgA-associated glomerulonephritides. In a reference cohort of 402 patients with various renal disorders and 207 healthy controls, we defined CE-MS patterns of renal damage and IgA nephropathy (IgAN). In a blinded analysis of a separate cohort of patients with IgAN (n = 10), Henoch-Schoenlein purpura (HSP) with nephritis (n = 10), and IgA-associated glomerulonephritis due to hepatitis C virus (HCV)-induced cirrhosis (n = 9), and healthy controls (n = 12), we compared SDS-PAGE/Western blot and CE-MS against clinical urinalysis for detection of urinary proteins/polypeptides. Urinalysis indicated proteinuria for 50, 90, and 33% of patients, respectively, and for none of the healthy controls. SDS-PAGE/Western blot showed urinary polypeptides abnormality for 90, 80, and 67% of patients, respectively, and for none of the healthy controls. CE-MS indicated a Renal Damage Pattern in 80, 80, and 100 of patients, respectively, and in 17% of healthy controls, with the more specific IgAN Pattern in 90, 90, and 1%, respectively, and in none of the healthy controls. Based on differences in CE-MS patterns, the disease mechanisms may differ among various IgA-associated glomerulonephritides. These exploratory findings should be evaluated in a prospective study with contemporaneous renal biopsy and urinary testing. If validated, it may be feasible to adapt the CE-MS methodology to develop novel tests to detect renal injury at earlier stages, assess clinical manifestations, and monitor responses to therapy in patients with IgA-associated renal diseases.     

Cocaine detection by a mid-infrared waveguide integrated with a microfluidic chip

A germanium (Ge) strip waveguide on a silicon (Si) substrate is integrated with a microfluidic chip to detect cocaine in tetrachloroethylene (PCE) solutions. In the evanescent field of the waveguide, cocaine absorbs the light near 5.8 μm, which is emitted from a quantum cascade laser. This device is ideal for (bio-)chemical sensing applications.     

Controlled synthesis of carbon-encapsulated copper nanostructures by using smectite clays as nanotemplates

Rhomboidal and spherical metallic-copper nanostructures were encapsulated within well-formed graphitic shells by using a simple chemical method that involved the catalytic decomposition of acetylene over a copper catalyst that was supported on different smectite clays surfaces by ion-exchange. These metallic-copper nanostructures could be separated from the inorganic support and remained stable for months. The choice of the clay support influenced both the shape and the size of the synthesized Cu nanostructures. The synthesized materials and the supported catalysts from which they were produced were studied in detail by TEM and SEM, powder X-ray diffraction, thermal analysis, as well as by Raman and X-ray photoelectron spectroscopy.     

Transient dynamics increasing network vulnerability to cascading failures

We study cascading failures in networks using a dynamical flow model based on simple conservation and distribution laws. It is found that considering the flow dynamics may imply reduced network robustness compared to previous static overload failure models. This is due to the transient oscillations or overshooting in the loads, when the flow dynamics adjusts to the new (remaining) network structure. The robustness of networks showing cascading failures is generally given by a complex interplay between the network topology and flow dynamics.     

Efficient quantum monte carlo energies for molecular dynamics simulations

A method is presented to treat electrons within the many-body quantum Monte Carlo (QMC) approach "on-the-fly" throughout a molecular dynamics (MD) simulation. Our approach leverages the large (10-100) ratio of the QMC electron to MD ion motion to couple the stochastic, imaginary-time electronic and real-time ionic trajectories. This continuous evolution of the QMC electrons results in highly accurate total energies for the full dynamical trajectory at a fraction of the cost of conventional, discrete sampling. We show that this can be achieved efficiently for both ground and excited states with only a modest overhead to an ab initio MD method. The accuracy of this dynamical QMC approach is demonstrated for a variety of systems, phases, and properties, including optical gaps of hot silicon quantum dots, dissociation energy of a single water molecule, and heat of vaporization of liquid water.     

Unique photoactive nanocomposites based on rhodamine 6G/polymer/montmorillonite hybrid systems

An organo‐montmorillonite (MMT) complex [poly‐diallyldimethyl(PDDA)‐Kunipia F] with various loadings of polycation was modified with a laser dye Rhodamine 6G (R6G) to obtain a photofunctional hybrid materials for monitoring of dye‐polymer‐MMT nanocomposite interactions. The polymer‐MMTs were prepared in a colloidal state via ion‐exchange reaction. The content of polycation (PDDA) in suspensions varied from 20 mg to 1000 mg per 1 g of Kunipia F (KF) MMT. Dramatic changes was observed in the structure of PPDA‐MMT containing 200–300 mg of polymer per 1 g of KF, which was the saturation point of the polycation for this system. The PDDA molecules were able to suppress the formation of nonluminescent H‐aggregates and to enhance the overall luminescence properties. The PDDA/MMT nanocomposite systems are the novel ones that have not been studied before in order to prepare highly fluorescence hybrid systems. © 2013 Wiley Periodicals, Inc. J. Polym. Sci. Part B: Polym. Phys. 2013 , 51, 1672–1679     

Structure of fermion nodes and nodal cells

We study nodes of fermionic ground state wave functions. For two dimensions and higher we prove that spin-polarized, noninteracting fermions in a harmonic well have two nodal cells for arbitrary system size. The result extends to noninteracting or mean-field models in other geometries and to Hartree-Fock atomic states. Spin-unpolarized noninteracting states have multiple nodal cells; however, interactions and many-body correlations generally relax the multiple cells to the minimal number of two. With some conditions, this is proved for interacting two and higher dimensions harmonic fermion systems of arbitrary size using the Bardeen-Cooper-Schrieffer variational wave function.     

Homogeneous freezing of water starts in the subsurface

Molecular dynamics simulations of homogeneous ice nucleation in extended aqueous slabs show that freezing preferentially starts in the subsurface. The top surface layer remains disordered during the freezing process. The subsurface accommodates better than the bulk the increase of volume connected with freezing. It also experiences strong electric fields caused by oriented surface water molecules, which can enhance ice nucleation. Our computational results shed new light on the experimental controversy concerning the bulk vs surface origin of homogeneous ice nucleation in water droplets. This has important atmospheric implications for the microphysics of formation of high altitude clouds.     

Real‐time Amyloid Aggregation Monitoring with a Photonic Crystal‐based Approach

We propose the application of a new label‐free optical technique based on photonic nanostructures to real‐time monitor the amyloid‐beta 1‐42 (Aβ(1‐42)) fibrillization, including the early stages of the aggregation process, which are related to the onset of the Alzheimer’s Disease (AD). The aggregation of Aβ peptides into amyloid fibrils has commonly been associated with neuronal death, which culminates in the clinical features of the incurable degenerative AD. Recent studies revealed that cell toxicity is determined by the formation of soluble oligomeric forms of Aβ peptides in the early stages of aggregation. At this phase, classical amyloid detection techniques lack in sensitivity. Upon a chemical passivation of the sensing surface by means of polyethylene glycol, the proposed approach allows an accurate, real‐time monitoring of the refractive index variation of the solution, wherein Aβ(1‐42) peptides are aggregating. This measurement is directly related to the aggregation state of the peptide throughout oligomerization and subsequent fibrillization. Our findings open new perspectives in the understanding of the dynamics of amyloid formation, and validate this approach as a new and powerful method to screen aggregation at early stages.     

Quantum Monte Carlo calculations of structural properties of FeO under pressure

We determine the equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes are fixed by a single Slater determinant of spin-unrestricted orbitals. The calculated ambient-pressure properties (lattice constant, bulk modulus, and cohesive energy) agree very well with available experimental data. At approximately 65 GPa, the atomic lattice changes from the rocksalt B1 to the NiAs-type inverse B8 structure.