Configuration-dependent diffusion can shift the kinetic transition state and barrier height of protein folding

We show that diffusion can play an important role in protein-folding kinetics. We explicitly calculate the diffusion coefficient of protein folding in a lattice model. We found that diffusion typically is configuration- or reaction coordinate-dependent. The diffusion coefficient is found to be decreasing with respect to the progression of folding toward the native state, which is caused by the collapse to a compact state constraining the configurational space for exploration. The configuration- or position-dependent diffusion coefficient has a significant contribution to the kinetics in addition to the thermodynamic free-energy barrier. It effectively changes (increases in this case) the kinetic barrier height as well as the position of the corresponding transition state and therefore modifies the folding kinetic rates as well as the kinetic routes. The resulting folding time, by considering both kinetic diffusion and the thermodynamic folding free-energy profile, thus is slower than the estimation from the thermodynamic free-energy barrier with constant diffusion but is consistent with the results from kinetic simulations. The configuration- or coordinate-dependent diffusion is especially important with respect to fast folding, when there is a small or no free-energy barrier and kinetics is controlled by diffusion. Including the configurational dependence will challenge the transition state theory of protein folding. The classical transition state theory will have to be modified to be consistent. The more detailed folding mechanistic studies involving phi value analysis based on the classical transition state theory also will have to be modified quantitatively.

Calcium sulfate and PTFE nonporous barrier for regeneration of experimental bone defects

The aim of the study was to evaluate the possibility to obtain guided bone regeneration with two types of physical barriers (calcium sulfate and PTFE nonporous barrier) in surgical defects created in rat parietal bones. In the right parietal bone the calcium sulfate barrier filled out the whole defect and in the left parietal bone the barrier of PTFE was positioned in the floor and externally to the surgical defect. After 7, 14, 30 and 45 days four animals were sacrificed in each period and the bone containing the defects were submitted to the microscopic analysis. The results of the study revealed that the PTFE barrier was more effective for bone regeneration in shallow transcortical defects compared to the calcium sulfate. However, additional experiments are necessary to determine if calcium sulfate would be successful in other bone defects types or the use of the material under another consistence could complement the results obtained in this work.

Vertical Bone Augmentation Using a Polytetrafluoroethylene Nonporous Barrier for Osseointegrated Implants Partially Inserted in Tibiae of Rabbits

Purpose: The aim of this study was to evaluate the possibility of obtaining guided bone regeneration using a poly-tetrafluoroethylene (PTFE) nonporous barrier for 2 endosseous implants, partially inserted in tibiae of rabbits.Materials and Methods: Histologic characteristics of the interface between titanium implants (one group with titanium plasma-coated implants and the other group with acid-treated surfaces) and of the regenerated bone were also studied. Twenty screw-vent implants were placed in tibiae of 5 male New Zealand rabbits, 2 at the right side and 2 at the left side, protruding 3 mm from the bone level, to create a horizontal bone defect. At the experimental group the implants were with a PTFE nonporous barrier, whereas no barriers were used in contralateral implants. Animals were sacrificed 3 months after surgery and biopsy specimens were evaluated histologically and histomorphometrically under light microscopy. Student's t test was used for statistical analysis.Results: The histologic measurements showed a mean gain in bone height of 2.15 and 2.42 mm for the barrier group and 1.95 and 0.43 mm for the control group, for the titanium plasma-spray and acid-treated implant surfaces, respectively.Conclusion: The results of the investigation revealed that the placement of implants protruding 3 nun from crestal bone defects may result in vertical bone augmentation using a nonporous PTFE barrier. (Implant Dent 2009;18:182-191)

The critical barrier to progress in dentine bonding with the etch-and-rinse technique

Objectives: The lack of durability in resin-dentine bonds led to the use of chlorhexidine as MMP-inhibitor to prevent the degradation of hybrid layers. Biomimetic remineralisation is a concept-proven approach in preventing the degradation of resin-dentine bonds. The purpose of this study is to examine the integrity of aged resin-dentine interfaces created with a nanofiller-containing etch-and-rinse adhesive after the application of these two approaches.Methods: The more established MMP-inhibition approach was examined using a parallel in vivo and in vitro ageing design to facilitate comparison with the biomimetic remineralisation approach using an in vitro ageing design. Specimens bonded without chlorhexidine exhibited extensive degradation of the hybrid layer after 12 months of in vivo ageing.Results: Dissolution of nanofillers could be seen within a water-rich zone within the adhesive layer. Although specimens bonded with chlorhexidine exhibited intact hybrid layers, water-rich regions remained in those hybrid layers and degradation of nanofillers occurred within the adhesive layer. Specimens subjected to in vitro biomimetic remineralisation followed by in vitro ageing demonstrated intrafibrillar collagen remineralisation within hybrid layers and deposition of mineral nanocrystals in nanovoids within the adhesive.Conclusions: The impact was realized by understanding the lack of an inherent mechanism to remove water from resin-dentine interfaces as the critical barrier to progress in bonding with the etch-and-rinse technique. The experimental biomimetic remineralisation strategy offers a creative solution for incorporating a progressive hydration mechanism to achieve this goal, which warrants its translation into a clinically applicable technique. (C) 2011 Elsevier Ltd. All rights reserved.

Tunneling time through a barrier using the local value of a time operator

A time for a quantum particle to traverse a barrier is obtained for stationary states by setting the local value of a time operator equal to a constant. This time operator, called the tempus operator because it is distinct from the time of evolution, is defined as the operator canonically conjugate to the energy operator. The local value of the tempus operator gives a complex time for a particle to traverse a barrier. The method is applied to a particle with a semiclassical wave function, which gives, in the classical limit, the correct classical traversal time. It is also applied to a quantum particle tunneling through a rectangular barrier. The resulting complex tunneling time is compared with complex tunneling times from other methods.

Dynamical localization of matter-wave solitons in managed barrier potentials

The bright matter-wave soliton propagation through a barrier with a rapidly oscillating position is investigated. The averaged-over rapid oscillations Gross-Pitaevskii equation is derived, where the effective potential has the form of a finite well. Dynamical trapping and quantum tunneling of the soliton in the effective finite well are investigated. The analytical predictions for the effective soliton dynamics is confirmed by numerical simulations of the full Gross-Pitaevskii equation.

Tunneling time through a rectangular barrier

In this paper, we discuss the tunneling time of a quantum particle through a rectangular barrier. The reflection and transmission times associated with the wave packets representing the particle are discussed. By using an initial Gaussian momentum distribution, we carry out a comparative analysis of the stationary phases of the incident, reflected, and transmitted wave packets leading to the reflection and transmission times at, and Delta t(T), respectively. In the present treatment of this old and very known problem we take into account the deformations of the reflected and transmitted momentum distributions. These deformations produce a dependence of the reflection and transmission times on the location of the initial wave packet. In a parallel calculation, by numerically monitoring the time evolution of the system, we characterize a reflection and a transmission time. Such times agree with the ones obtained via the stationary phase method. [S1050-2947(98)07912-8].

CRITICAL EXPONENTS and SCALING PROPERTIES FOR THE CHAOTIC DYNAMICS of A PARTICLE IN A TIME-DEPENDENT POTENTIAL BARRIER

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Lacustrine records of Holocene flood pulse dynamics in the Upper Paraguay River watershed (Pantanal wetlands, Brazil)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Nature of potential barrier in (Ca-1/4,Cu-3/4)TiO3 polycrystalline perovskite

The nonohmic electrical features of (Ca-1/4,Cu-3/4)TiO3 perovskite ceramics, which have very strong gigantic dielectric is believed originate from potential barriers at the grain boundaries. In the present study, we used the admittance and impedance spectroscopy technique to investigate (Ca-1/4,Cu-3/4)TiO3 perovskite ceramics with low nonohmic electrical properties. The study was conducted under two different conditions: on as-sintered ceramics and on ceramics thermally treated in an oxygen-rich atmosphere. The results confirm that thermal treatment in oxygen-rich atmospheres influence the nonohmic properties. Annealing at oxygen-rich atmospheres improve the nonohmic behavior and annealing at oxygen-poor atmospheres decrease the nonohmic properties, a behavior already reported for common metal oxide nonohmic devices and here firstly evidenced for the (Ca-1/4,Cu-3/4)TiO3 perovskite related materials. The results show that oxygen also influences the capacitance values at low frequencies, a behavior that is indicative of the Schottky-type nature of the potential barrier. (c) 2006 Elsevier Ltd. All rights reserved.

Influence of cerium (IV) ions on the mechanism of organosilane polymerization and on the improvement of its barrier properties

In this work, the effect of cerium (IV) ammonium nitrate (CAN) addition on the polymerization of bis-[triethoxysilyl]ethane (BTSE) film applied on carbon steel was studied. The electrochemical characterization of the films was carried out in 0.1 mol L(-1) NaCl solution by open-circuit potential measurements, anodic and cathodic polarization curves and electrochemical impedance spectroscopy (EIS). Morphological and chemical characterization were performed by atomic force microscopy (AFM), contact angle measurements, infrared-spectroscopy, nuclear magnetic resonance and thermogravimetric analysis. The results have clearly shown the improvement on the protective properties of the Ce(4+) modified film as a consequence of the formation of a more uniform and densely reticulated silane film. A mechanism is proposed to explain the accelerating role of Ce(4+) ions on the cross-linking of the silane layer. (C) 2008 Elsevier Ltd. All rights reserved.

BARRIER VOLTAGE DEFORMATION OF ZNO VARISTORS BY CURRENT PULSE

The phenomenon of electrical degradation in ZnO varistors was studied by application of high-intensity current pulses. A wave shape of 8 X 20-mu-s and rectangular waves of 1 and 2 ms were used. The degradation was estimated by reference electric-field variation and by Schottky voltage barrier deformation. The results showed that current pulses reduce both the height and the width of the barrier voltage. It was also observed that the donor density N(d) did not change but the surface states density N(s) decreased with degradation.

THE ENERGY BARRIER FOR ELECTRON TRAPPING IN ALXGA1-XAS

Transient decay of persistent photoconductivity measurements are carried out in samples of different compositions. The capture barrier for electron trapping by DX centers is obtained using a method which employs the Brooks-Herring equation for the electronic mobility. The effect of polarization of the screening cloud is analysed using Takimoto's potential and specifies the limits of applicability of the Brooks-Herring equation in AlxGa1-xAs.

THEORY OF ELECTRICAL CHARACTERISTICS OF A SCHOTTKY-BARRIER HAVING EXPONENTIALLY DISTRIBUTED IMPURITY STATES AND METAL-INSULATOR METAL STRUCTURES

The metal-insulator or metal-amorphous semiconductor blocking contact is still not well understood. Here, we discuss the steady state characteristics of a non-intimate metal-insulator Schottky barrier. We consider an exponential distribution (in energy) of impurity states in addition to impurity states at a single energy level within the depletion region. We present analytical expressions for the electrical potential, field, thickness of depletion region, capacitance, and charge accumulated in the depletion region. We also discuss ln I versus V(ap) data. Finally, we compare the characteristics in three cases: (i) impurity states at only a single energy level; (ii) uniform energy distribution of impurity states; and (iii) exponential energy distribution of impurity states.In general, the electrical characteristics of Schottky barriers and metal-insulator-metal structures with Schottky barriers depend strongly on the energy distribution of impurity states.

A SEMICLASSICAL DESCRIPTION OF NONLOCAL EFFECTS ON BARRIER TRANSMISSION

A quantum treatment for nonlocal factorizable potentials is presented in which the Weyl-Wiper quantum phase space description plays an essential role. The nonlocality is treated in an approximated form and allows for a Feynman propagator that can be handled in standard way. The semi-classical limit of the propagator is obtained which permits the calculation of the transmission factor in quantum tunnelling processes. An application in nuclear physics is also discussed.