Twisting transition between crystalline and fibrillar phases of aggregated peptides

We study two distinctly ordered condensed phases of polypeptide molecules, amyloid fibrils and amyloidlike microcrystals, and the first-order twisting phase transition between these two states. We derive a single free-energy form which connects both phases. Our model identifies relevant degrees of freedom for describing the collective behavior of supramolecular polypeptide structures, reproduces accurately the results from molecular dynamics simulations as well as from experiments, and sheds light on the uniform nature of the dimensions of different peptide fibrils. © 2012 American Physical Society.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.

The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.

The electronic structure of vanadium sesquioxide V2O3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.

Development of a nanoporous and multilayer drug-delivery platform for medical implants.

Biodegradable polymers can be applied to a variety of implants for controlled and local drug delivery. The aim of this study is to develop a biodegradable and nanoporous polymeric platform for a wide spectrum of drug-eluting implants with special focus on stent-coating applications. It was synthesized by poly(DL-lactide-co-glycolide) (PLGA 65:35, PLGA 75:25) and polycaprolactone (PCL) in a multilayer configuration by means of a spin-coating technique. The antiplatelet drug dipyridamole was loaded into the surface nanopores of the platform. Surface characterization was made by atomic force microscopy (AFM) and spectroscopic ellipsometry (SE). Platelet adhesion and drug-release kinetic studies were then carried out. The study revealed that the multilayer films are highly nanoporous, whereas the single layers of PLGA are atomically smooth and spherulites are formed in PCL. Their nanoporosity (pore diameter, depth, density, surface roughness) can be tailored by tuning the growth parameters (eg, spinning speed, polymer concentration), essential for drug-delivery performance. The origin of pore formation may be attributed to the phase separation of polymer blends via the spinodal decomposition mechanism. SE studies revealed the structural characteristics, film thickness, and optical properties even of the single layers in the triple-layer construct, providing substantial information for drug loading and complement AFM findings. Platelet adhesion studies showed that the dipyridamole-loaded coatings inhibit platelet aggregation that is a prerequisite for clotting. Finally, the films exhibited sustained release profiles of dipyridamole over 70 days. These results indicate that the current multilayer phase therapeutic approach constitutes an effective drug-delivery platform for drug-eluting implants and especially for cardiovascular stent applications.

Metabolite and transcriptome analysis of Campylobacter jejuni in vitro growth reveals a stationary-phase physiological switch.

Campylobacter jejuni is a prevalent cause of food-borne diarrhoeal illness in humans. Understanding of the physiological and metabolic capabilities of the organism is limited. We report a detailed analysis of the C. jejuni growth cycle in batch culture. Combined transcriptomic, phenotypic and metabolic analysis demonstrates a highly dynamic 'stationary phase', characterized by a peak in motility, numerous gene expression changes and substrate switching, despite transcript changes that indicate a metabolic downshift upon the onset of stationary phase. Video tracking of bacterial motility identifies peak activity during stationary phase. Amino acid analysis of culture supernatants shows a preferential order of amino acid utilization. Proton NMR (1H-NMR) highlights an acetate switch mechanism whereby bacteria change from acetate excretion to acetate uptake, most probably in response to depletion of other substrates. Acetate production requires pta (Cj0688) and ackA (Cj0689), although the acs homologue (Cj1537c) is not required. Insertion mutants in Cj0688 and Cj0689 maintain viability less well during the stationary and decline phases of the growth cycle than wild-type C. jejuni, suggesting that these genes, and the acetate pathway, are important for survival.

Probing protein aggregation with quartz crystal microbalances.

The supra-molecular self-assembly of peptides and proteins is a process which underlies a range of normal and aberrant biological pathways in nature, but one which remains challenging to monitor in a quantitative way. We discuss the experimental details of an approach to this problem which involves the direct measurement in vitro of mass changes of the aggregates as new molecules attach to them. The required mass sensitivity can be achieved by the use of a quartz crystal transducer-based microbalance. The technique should be broadly applicable to the study of protein aggregation, as well as to the identification and characterisation of inhibitors and modulators of this process.

Widening engineering horizons: Addressing the complexity of sustainable development

The complex, fragmented and diverse aspects of a sustainable development perspective are translated into an eight-point framework that defines a problem boundary larger than that traditionally adopted by civil engineers. This leads to practical questions intended to inform engineers who ask 'am I being sustainable?' during project implementation. The value of the questions is tested against a case history of a wastewater treatment project. This demonstrates the relevance of the questions to successive project delivery phases of defining the problem, choosing a solution and implementing that solution through design, construction and operation. The case history highlights that answers to several of the additional questions raised by considering this wider problem space are currently buried within government and clients' policies, regulations and standard practice; these answers may not be accessible to the professional engineer.

The effects of corona treatment on impact and spreading of ink-jet drops on a polymeric film substrate

The effects of varying corona surface treatment on ink drop impact and spreading on a polymer substrate have been investigated. The surface energy of substrates treated with different levels of corona was determined from static contact angle measurement by the Owens and Wendt method. A drop-on-demand print-head was used to eject 38 μm diameter drops of UV-curable graphics ink travelling at 2.7 m/s on to a flat polymer substrate. The kinematic impact phase was imaged with a high speed camera at 500k frames per second, while the spreading phase was imaged at 20k frames per secoiui. The resultant images were analyzed to track the changes in the drop diameter during the different phases of drop spreading. Further experiments were carried out with white-light intetferometry to accurately measure the final diameter of drops which had been printed on different corona treated substrates and UV cured. The results are correlated to characterize the effects of corona treatment on drop impact behavior and final print quality.

Coarse-level object recognition using interlevel products of complex wavelets

This paper introduces the Interlevel Product (ILP) which is a transform based upon the Dual-Tree Complex Wavelet. Coefficients of the ILP have complex values whose magnitudes indicate the amplitude of multilevel features, and whose phases indicate the nature of these features (e.g. ridges vs. edges). In particular, the phases of ILP coefficients are approximately invariant to small shifts in the original images. We accordingly introduce this transform as a solution to coarse scale template matching, where alignment concerns between decimation of a target and decimation of a larger search image can be mitigated, and computational efficiency can be maintained. Furthermore, template matching with ILP coefficients can provide several intuitive "near-matches" that may be of interest in image retrieval applications. © 2005 IEEE.

Step by step: Breaking outsourcing down into manageable phases

The phases of the outsourcing process and the actions required are discussed. The most difficult and the most important phase of o a successful outsourcing process is to know what activities to outsource. The criteria for suppliers selection must be developed and should cover the reasons why the activity is being outsourced, the expected benefits and potential dangers. Contract negotiation is a very important phase of the outsourcing contract in which rules of the outsourcing are set. The transfer of activity phase corresponds to the reassignment of control of the outsourced activity from the outsourcer to the contractor.

Efficient registration of nonrigid 3-D bodies

We present a novel method to perform an accurate registration of 3-D nonrigid bodies by using phase-shift properties of the dual-tree complex wavelet transform (DT-CWT). Since the phases of DT-\BBCWT coefficients change approximately linearly with the amount of feature displacement in the spatial domain, motion can be estimated using the phase information from these coefficients. The motion estimation is performed iteratively: first by using coarser level complex coefficients to determine large motion components and then by employing finer level coefficients to refine the motion field. We use a parametric affine model to describe the motion, where the affine parameters are found locally by substituting into an optical flow model and by solving the resulting overdetermined set of equations. From the estimated affine parameters, the motion field between the sensed and the reference data sets can be generated, and the sensed data set then can be shifted and interpolated spatially to align with the reference data set. © 2011 IEEE.