Conformational analysis of small disulfide loops. Spectroscopic and theoretical studies on a synthetic cyclic tetrapeptide containing cystine

The conformational analysis of the synthetic peptide Boc-Cys-Pro-Val-Cys-NHMe has been carried out, as a model for small disulfide loops, in biologically active polypeptides. 'H NMR studies (270 MHz) establish that the Val(3) and Cys(4) NH groups are solvent shielded, while 13C studies establish an all-trans peptide backbone. Circular dichroism and Raman spectroscopy provide evidence for a right-handed twist of the disulfide bond. Analysis of the vicinal (JaB)c oupling constants for the two Cys residues establishes that XI - *60° for Cys(4), while some flexibility is suggested at Cys( 1). Conformational energy calculations, imposing intramolecular hydrogen bonding constraints, favor a P-turn (type I) structure with Pro(2)-Va1(3) as the corner residues. Theoretical and spectroscopic results are consistent with the presence of a transannular 4 - 1 hydrogen bond between Cys( 1) CO and Cys(4) NH groups, with the Val NH being sterically shielded from the solvent environment.

Identification of parameters in unconfined aquifers

A method is presented for identification of parameters in unconfined aquifers from pumping tests, based on the optimisation of the objective function using the least squares approach. Four parameters are to be evaluated, namely: The hydraulic conductivity in the radial and the vertical directions, the storage coefficient and the specific yield. The sensitivity analysis technique is used for solving the optimisation problem. Besides eliminating the subjectivity involved in the graphical procedure, the method takes into account the field data at all time intervals without classifying them into small and large time intervals and does not use the approximation that the ratio of the storage coefficient to the specific yield tends to zero. Two illustrative examples are presented and it is found that the parameter estimates from the computational and graphical procedures differ fairly significantly.

Quantum entanglement in a noncommutative system

We explore the effect of two-dimensional position-space noncommutativity on the bipartite entanglement of continuous-variable systems. We first extend the standard symplectic framework for studying entanglement of Gaussian states of commutative systems to the case of noncommutative systems residing in two dimensions. Using the positive partial transpose criterion for separability of bipartite states, we derive a condition on the separability of a noncommutative system that is dependent on the noncommutative parameter theta. We then consider the specific example of a bipartite Gaussian state and show the quantitative reduction in entanglement originating from noncommutative dynamics. We show that such a reduction in entanglement for a noncommutative system arising from the modification of the variances of the phase-space variables (uncertainty relations) is clearly manifested between two particles that are separated by small distances.

Classical and Cosserat plasticity and viscoplasticity models for slow granular flow

We consider models for the rheology of dense, slowly deforming granular materials based of classical and Cosserat plasticity, and their viscoplastic extensions that account for small but finite particle inertia. We determine the scale for the viscosity by expanding the stress in a dimensionless parameter that is a measure of the particle inertia. We write the constitutive relations for classical and Cosserat plasticity in stress-explicit form. The viscoplastic extensions are made by adding a rate-dependent viscous stress to the plasticity stress. We apply the models to plane Couette flow, and show that the classical plasticity and viscoplasticity models have features that depart from experimental observations; the prediction of the Cosserat viscoplasticity model is qualitatively similar to that of Cosserat plasticity, but the viscosities modulate the thickness of the shear layer.

Is one-parameter scaling theory of localisation consistent? Comment on Schuh's comment

It is maintained that the one-parameter scaling theory is inconsistent with the physics of Anderson localisation.

Temperature characteristics of the billet and the dies in a small batch forging production

The work reported herein is part of an on-going programme to develop a computer code which, given the geometrical, process and material parameters of the forging operation, is able to predict the die and the billet cooling/heating characteristics in forging production. The code has been experimentally validated earlier for a single forging cycle and is now validated for a small batch production. To facilitate a step-by-step development of the code, the billet deformation has so far been limited to its surface layers, a situation akin to coining. The code has been used here to study the effects of die preheat-temperature, machine speed and rate of deformation the cooling/heating of the billet and the dies over a small batch of 150 forgings. The study shows: that there is a pre-heat temperature at which the billet temperature changes little from one forging to the next; that beyond a particular number of forgings, the machine speed ceases to have any pronounced influence on the temperature characteristics of the billet; and that increasing the rate of deformation reduces the heat loss from the billet and gives the billet a stable temperature profile with respect to the number of forgings. The code, which is simple to use, is being extended to bulk-deformation problems. Given a practical range of possible machine, billet and process specifics, the code should be able to arrive at a combination of these parameters which will give the best thermal characteristics of the die-billet system. The code is also envisaged as being useful in the design of isothermal dies and processes.

ESTIMATION OF EVAPOTRANSPIRATION IN AN EXPERIMENTAL WATERSHED IN A DECIDUOUS FOREST OF SOUTH INDIA

Forested areas play a dominant role in the global hydrological cycle. Evapotranspiration is a dominant component most of the time catching up with the rainfall. Though there are sophisticated methods which are available for its estimation, a simple reliable tool is needed so that a good budgeting could be made. Studies have established that evapotranspiration in forested areas is much higher than in agricultural areas. Latitude, type of forests, climate and geological characteristics also add to the complexity of its estimation. Few studies have compared different methods of evapotranspiration on forested watersheds in semi arid tropical forests. In this paper a comparative study of different methods of estimation of evapotranspiration is made with reference to the actual measurements made using all parameter climatological station data of a small deciduous forested watershed of Mulehole (area of 4.5 km2 ), South India. Potential evapotranspiration (ETo) was calculated using ten physically based and empirical methods. Actual evapotranspiration (AET) has been calculated through computation of water balance through SWAT model. The Penman-Montieth method has been used as a benchmark to compare the estimates arrived at using various methods. The AET calculated shows good agreement with the curve for evapotranspiration for forests worldwide. Error estimates have been made with respect to Penman-Montieth method. This study could give an idea of the errors involved whenever methods with limited data are used and also show the use indirect methods in estimation of Evapotranspiration which is more suitable for regional scale studies.

Small local variations in B-form DNA lead to a large variety of global geometries which can accommodate most DNA-binding protein motifs

An important question of biological relevance is the polymorphism of the double-helical DNA structure in its free form, and the changes that it undergoes upon protein-binding. We have analysed a database of free DNA crystal structures to assess the inherent variability of the free DNA structure and have compared it with a database of protein-bound DNA crystal structures to ascertain the protein-induced variations.

An account of chronological developments in control of distributed parameter systems

Control systems arising in many engineering fields are often of distributed parameter type, which are modeled by partial differential equations. Decades of research have lead to a great deal of literature on distributed parameter systems scattered in a wide spectrum.Extensions of popular finite-dimensional techniques to infinite-dimensional systems as well as innovative infinite-dimensional specific control design approaches have been proposed. A comprehensive account of all the developments would probably require several volumes and is perhaps a very difficult task. In this paper, however, an attempt has been made to give a brief yet reasonably representative account of many of these developments in a chronological order. To make it accessible to a wide audience, mathematical descriptions have been completely avoided with the assumption that an interested reader can always find the mathematical details in the relevant references.

Optimal Parameter Trajectory Estimation in Parameterized SDEs: An Algorithmic Procedure

We consider the problem of estimating the optimal parameter trajectory over a finite time interval in a parameterized stochastic differential equation (SDE), and propose a simulation-based algorithm for this purpose. Towards this end, we consider a discretization of the SDE over finite time instants and reformulate the problem as one of finding an optimal parameter at each of these instants. A stochastic approximation algorithm based on the smoothed functional technique is adapted to this setting for finding the optimal parameter trajectory. A proof of convergence of the algorithm is presented and results of numerical experiments over two different settings are shown. The algorithm is seen to exhibit good performance. We also present extensions of our framework to the case of finding optimal parameterized feedback policies for controlled SDE and present numerical results in this scenario as well.

Flow between torsionally oscillating disks rotating about different axes at different speeds

The flow of an incompressible viscous fluid confined between two parallel infinite disks performing torsional oscillations with the same frequency, but rotating about different axes with different speeds has been studied. The solutions are presented for the symmetric and asymmetric first harmonic and steady streaming. The interesting features of the symmetric and asymmetric flow are discussed for the cases of small and large Womersley parameter at different ratios of the rotation speeds. The forces acting on one of the disks are also calculated.

Swarm intelligence-based solver for parameter estimation of laboratory through-diffusion transport of contaminants

Theoretical approaches are of fundamental importance to predict the potential impact of waste disposal facilities on ground water contamination. Appropriate design parameters are generally estimated be fitting theoretical models to data gathered from field monitoring or laboratory experiments. Transient through-diffusion tests are generally conducted in the laboratory to estimate the mass transport parameters of the proposed barrier material. Thes parameters are usually estimated either by approximate eye-fitting calibration or by combining the solution of the direct problem with any available gradient-based techniques. In this work, an automated, gradient-free solver is developed to estimate the mass transport parameters of a transient through-diffusion model. The proposed inverse model uses a particle swarm optimization (PSO) algorithm that is based on the social behavior of animals searching for food sources. The finite difference numerical solution of the forward model is integrated with the PSO algorithm to solve the inverse problem of parameter estimation. The working principle of the new solver is demonstrated and mass transport parameters are estimated from laboratory through-diffusion experimental data. An inverse model based on the standard gradient-based technique is formulated to compare with the proposed solver. A detailed comparative study is carried out between conventional methods and the proposed solver. The present automated technique is found to be very efficient and robust. The mass transport parameters are obtained with great precision.

Note on the one-parameter scaling theory of localisation

The necessary and sufficient condition for the existence of the one-parameter scale function, the /Munction, is obtained exactly. The analysis reveals certain inconsistency inherent in the scaling theory, and tends to support Motts’ idea of minimum metallic conductivity.

Small nickel metal particles in Ni---Al2O3 metal-ceramic composites

Magnetic measurements have been used in combination with transmission electron microscopy to investigate small nickel metal particles in metal-ceramic composites. Estimates of the average number of atoms in the particles are given for nonmagnetic samples with low Ni content.