Chemical unfolding of chicken villin headpiece in aqueous dimethyl sulfoxide solution: cosolvent concentration dependence, pathway, and microscopic mechanism

Unfolding of a protein often proceeds through partial unfolded intermediate states (PUIS). PUIS have been detected in several experimental and simulation studies. However, complete analyses of transitions between different PUIS and the unfolding trajectory are sparse. To understand such dynamical processes, we study chemical unfolding of a small protein, chicken villin head piece (HP-36), in aqueous dimethyl sulfoxide (DMSO) solution. We carry out molecular dynamics simulations at various solution compositions under ambient conditions. In each concentration, the initial step of unfolding involves separation of two adjacent native contacts, between phenyl alanine residues (11-18 and 7-18). This first step induces, under appropriate conditions, subsequent separation among other hydrophobic contacts, signifying a high degree of cooperativity in the unfolding process. The observed sequence of structural changes in HP-36 on increasing DMSO concentration and the observed sequence of PUIS, are in approximate agreement with earlier simulation results (in pure water) and experimental observations on unfolding of HP-36. Peculiar to water-DMSO mixture, an intervening structural transformation (around 15% of DMSO) in the binary mixture solvent retards the progression of unfolding as composition is increased. This is reflected in a remarkable nonmonotonic composition dependence of RMSD, radius of gyration and the fraction of native contacts. At 30% mole fraction of DMSO, we find the extended randomly coiled structure of the unfolded protein. The molecular mechanism of DMSO induced unfolding process is attributed to the initial preferential solvation of the hydrophobic side chain atoms through the methyl groups of DMSO, followed by the hydrogen bonding of the oxygen atom of DMSO to the exposed backbone NH groups of HP-36.

An early in-situ stress signature of the AlN-Si pre-growth interface for successful integration of nitrides with (111) Si

The integration of Metal Organic Chemical Vapor Deposition (MOCVD) grown group III-A nitride device stacks on Si (111) substrates is critically dependent on the quality of the first AlN buffer layer grown. A Si surface that is both oxide-free and smooth is a primary requirement for nucleating such layers. A single parameter, the AlN layer growth stress, is shown to be an early (within 50 nm), clear (<0.5 GPa versus > 1GPa), and fail-safe indicator of the pre-growth surface, and the AlN quality required for successful epitaxy. Grain coalescence model for stress generation is used to correlate growth stress, the AlN-Si interface, and crystal quality. (C) 2013 AIP Publishing LLC.

Lightning induced currents in isolated towers

During a lightning strike to ground or structure nearby, currents are induced in all conducting structures including tall towers. As compared to the case of a direct strike, these induced currents will be of much lower amplitude, however, appear more frequently. A quantitative knowledge on these induced currents will be of interest to instrumented and communication towers. A preliminary analysis on the characteristics of the induced currents was reported in an earlier work 1], which employed simplifications by neglecting the induced charge on the tower and also the contribution from the upward connecting leader. This work aims to make further progress by considering all the essential aspects in ascertaining the induced currents. For determining the field produced by the developing return stroke, a macro-physical model for the return stroke is employed and for the evaluation of the induced currents, an in-house time domain numerical electromagnetic code along with suitable modifications for incorporating the dynamics of upward leader is employed.

A Physical Model for Inception and Propagation of Upward Lightning Leader from a 1200 kV AC Power Transmission Line

UHV power transmission lines have high probability of shielding failure due to their higher height, larger exposure area and high operating voltage. Lightning upward leader inception and propagation is an integral part of lightning shielding failure analysis and need to be studied in detail. In this paper a model for lightning attachment has been proposed based on the present knowledge of lightning physics. Leader inception is modeled based on the corona charge present near the conductor region and the propagation model is based on the correlation between the lightning induced voltage on the conductor and the drop along the upward leader channel. The inception model developed is compared with previous inception models and the results obtained using the present and previous models are comparable. Lightning striking distances (final jump) for various return stroke current were computed for different conductor heights. The computed striking distance values showed good correlation with the values calculated using the equation proposed by the IEEE working group for the applicable conductor heights of up to 8 m. The model is applied to a 1200 kV AC power transmission line and inception of the upward leader is analyzed for this configuration.

Modelling Proximity Effects in Transverse Magnetic Mode for Lightning Studies

Lightning strike to instrumented and communication towers can be a source of electromagnetic disturbance to the system connected. Long cables running on these towers can get significant induction to their sheath/core, which would then couple to the connected equipments. For a quantitative analysis of the situation, suitable theoretical analysis is necessary. Due to the dominance of the transverse magnetic mode during the fast rising portion of the stroke current, which is the period of significant induction, a full wave solution based on Maxwell's equations is necessary. Owing to the large geometric aspect ratio of tower lattice elements and for feasibility of a numerical solution, the thin-wire formulation for the electric field integral equation is generally adopted. However, the classical thin-wire formulation is not set for handling non-cylindrical conductors like tower lattice elements and the proximity of other conductors. The present work investigates further into a recently proposed method for handling such a situation and optimizes the numerical solution approach.