The Reproducing Kernel DMS-FEM: 3D Shape Functions and Applications to Linear Solid Mechanics

We propose a family of 3D versions of a smooth finite element method (Sunilkumar and Roy 2010), wherein the globally smooth shape functions are derivable through the condition of polynomial reproduction with the tetrahedral B-splines (DMS-splines) or tensor-product forms of triangular B-splines and ID NURBS bases acting as the kernel functions. While the domain decomposition is accomplished through tetrahedral or triangular prism elements, an additional requirement here is an appropriate generation of knotclouds around the element vertices or corners. The possibility of sensitive dependence of numerical solutions to the placements of knotclouds is largely arrested by enforcing the condition of polynomial reproduction whilst deriving the shape functions. Nevertheless, given the higher complexity in forming the knotclouds for tetrahedral elements especially when higher demand is placed on the order of continuity of the shape functions across inter-element boundaries, we presently emphasize an exploration of the triangular prism based formulation in the context of several benchmark problems of interest in linear solid mechanics. In the absence of a more rigorous study on the convergence analyses, the numerical exercise, reported herein, helps establish the method as one of remarkable accuracy and robust performance against numerical ill-conditioning (such as locking of different kinds) vis-a-vis the conventional FEM.

Thermodynamics and phase equilibria in the system Ga---In using multi-parameter functions

A four and a five-parameter functions are used to analyse and interpret the high and low temperature thermodynamic data and phase equilibria in the Ga-In system.

Functions Of Cytochrome-C In Regulation Of Electron-Transfer And Protein Folding

Cytochrome c, a "mobile electron carrier" of the mitochondrial respiratory chain, also occurs in detectable amounts in the cytosol, and can receive electrons from cytochromes present in endoplasmic reticulum and plasma membranes as well as from superoxide and ascorbate. The pigment was found to dissociate from mitochondrial membranes in liver and kidney when rats were subjected to heat exposure and starvation, respectively. Treating cytochrome c with hydroxylamine gives a partially deaminated product with altered redox properties; decreased stimulation of respiration by deficient mitochondria, increased reduction by superoxide, and complete loss of reducibility by plasma membranes. Mitochondria isolated from brown adipose tissue of cold-exposed rats are found to be sub-saturated with cytochrome c. The ability of cytochrome c to reactivate reduced ribonuclease is now reinterpreted as a molecular chaperone role for the hemoprotein.

Generalized State Parameter for Partly Saturated Soils

Studies on compressibility and shear strength aspects are the concern of many investigators concerned with partly saturated soils. In soil engineering connected with partly saturated soils, there are no approaches connecting soil states and stress conditions. The present investigation is essentially a step in this direction. A generalized state parameter, identified with regard to material states is shown to be related to the compressibility and shear strength. The involved parameters are simple and normally determined in routine investigations. The advantage of this approach is that changes in soil states due to external stress conditions and the associated changes in strength can be examined particularly when different types of soils are involved.

Affine Hall-Littlewood Functions for A(1)((1)) And Some Constant Term Identities of Cherednik-Macdonald-Mehta Type

We study t-analogs of string functions for integrable highest weight representations of the affine Kac-Moody algebra A(1)((1)). We obtain closed form formulas for certain t-string functions of levels 2 and 4. As corollaries, we obtain explicit identities for the corresponding affine Hall-Littlewood functions, as well as higher level generalizations of Cherednik's Macdonald and Macdonald-Mehta constant term identities.

Waveform synthesis using Walsh functions International Journal of Electronics

A software and a microprocessor based hardware for waveform synthesis using Walsh functions are described. The software is based on Walsh function generation using Hadamard matrices and on the truncated Walsh series expansion for the waveform to be synthesized. The hardware employs six microprocessor controlled programmable Walsh function generators (PWFGs) for generating the first six non-vanishing terms of the truncated Walsh series. Improved approximation to a given waveform may be achieved by employing additional PWFGs.

Molecular Dynamics Simulations of Orientational Relaxation in Dipolar Lattice: Lack of Diffusive Decay for Second and Higher Rank Correlation Functions

Extensive molecular dynamics simulations have been carried out to calculate the orientational correlation functions Cl(t), G(t) = [4n/(21 + l)]Ci=-l (Y*lm(sZ(0)) Ylm(Q(t))) (where Y,,(Q) are the spherical harmonics) of point dipoles in a cubic lattice. The decay of Cl(t) is found to be strikingly different from higher l-correlation functions-the latter do not exhibit diffusive dynamics even in the long time. Both the cumulant expansion expression of Lynden-Bell and the conventional memory function equation provide very good description of the Cl(t) in the short time but fail to reproduce the observed slow, long time decay of c1 (t) .

One protein�many functions

The concept of one enzyme-one activity had influenced biochemistry for over half a century. Over 1000 enzymes are now described. Many of them are highly 'specific'. Some of them are crystallized and their three-dimensional structures determined. They range from 12 to 1000 kDa in molecular weight and possess 124 to several hundreds of amino acids. They occur as single polypeptides or multiple-subunit proteins. The active sites are assembled on these by appropriate tertiary folding of the polypeptide chain, or by interaction of the constituent subunits. The substrate is held by the side-chains of a few amino acids at the active site on the surface, occupying a tiny fraction of the total area. What is the bulk of the protein behind the active site doing? Do all proteins have only one function each? Why not a protein have more than one active site on its large surface? Will we discover more than one activity for some proteins? These newer possibilities are emerging and are finding experimental support. Some proteins purified to homogeneity using assay methods for different activities are now recognized to have the same molecular weight and a high degree of homology of amino acid sequence. Obviously they are identical. They represent the phenomenon of one protein-many functions.

CM defect and Hilbert functions of monomial curves

In this article we consider a semigroup ring R = KGamma] of a numerical semigroup Gamma and study the Cohen- Macaulayness of the associated graded ring G(Gamma) := gr(m), (R) := circle plus(n is an element of N) m(n)/m(n+1) and the behaviour of the Hilbert function H-R of R. We define a certain (finite) subset B(Gamma) subset of F and prove that G(Gamma) is Cohen-Macaulay if and only if B(Gamma) = empty set. Therefore the subset B(Gamma) is called the Cohen-Macaulay defect of G(Gamma). Further, we prove that if the degree sequence of elements of the standard basis of is non-decreasing, then B(F) = empty set and hence G(Gamma) is Cohen-Macaulay. We consider a class of numerical semigroups Gamma = Sigma(3)(i=0) Nm(i) generated by 4 elements m(0), m(1), m(2), m(3) such that m(1) + m(2) = mo m3-so called ``balanced semigroups''. We study the structure of the Cohen-Macaulay defect B(Gamma) of Gamma and particularly we give an estimate on the cardinality |B(Gamma, r)| for every r is an element of N. We use these estimates to prove that the Hilbert function of R is non-decreasing. Further, we prove that every balanced ``unitary'' semigroup Gamma is ``2-good'' and is not ``1-good'', in particular, in this case, c(r) is not Cohen-Macaulay. We consider a certain special subclass of balanced semigroups Gamma. For this subclass we try to determine the Cohen-Macaulay defect B(Gamma) using the explicit description of the standard basis of Gamma; in particular, we prove that these balanced semigroups are 2-good and determine when exactly G(Gamma) is Cohen-Macaulay. (C) 2011 Published by Elsevier B.V.

Using Correlated Parameters for Improved Ranking of Protein-Protein Docking Decoys

A successful protein-protein docking study culminates in identification of decoys at top ranks with near-native quaternary structures. However, this task remains enigmatic because no generalized scoring functions exist that effectively infer decoys according to the similarity to near-native quaternary structures. Difficulties arise because of the highly irregular nature of the protein surface and the significant variation of the nonbonding and solvation energies based on the chemical composition of the protein-protein interface. In this work, we describe a novel method combining an interface-size filter, a regression model for geometric compatibility (based on two correlated surface and packing parameters), and normalized interaction energy (calculated from correlated nonbonded and solvation energies), to effectively rank decoys from a set of 10,000 decoys. Tests on 30 unbound binary protein-protein complexes show that in 16 cases we can identify at least one decoy in top three ranks having <= 10 angstrom backbone root mean square deviation from true binding geometry. Comparisons with other state-of-art methods confirm the improved ranking power of our method without the use of any experiment-guided restraints, evolutionary information, statistical propensities, or modified interaction energy equations. Tests on 118 less-difficult bound binary protein-protein complexes with <= 35% sequence redundancy at the interface showed that in 77% cases, at least 1 in 10,000 decoys were identified with <= 5 angstrom backbone root mean square deviation from true geometry at first rank. The work will promote the use of new concepts where correlations among parameters provide more robust scoring models. It will facilitate studies involving molecular interactions, including modeling of large macromolecular assemblies and protein structure prediction. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 787-796, 2011.

Capturability of realistic generalized true proportional navigation

The capturability of a realistic generalized true proportional navigation (RGTPN) guidance law, against a nonmaneuvering target, is analyzed. The RGTPN law is obtained by relaxing the somewhat unrealistic assumption of constant closing velocity, made in all earlier studies on generalized true proportional navigation (GTPN), and incorporating the actual time-varying value in the guidance law. Closed-form solutions for the complete capture region of RGTPN is obtained in terms of both zero and acceptable non-zero miss distances. It is shown that the capture region of RGTPN in the initial relative velocity space is significantly smaller than that of GTPN, for reasonable values of navigation constant (N) and angular direction (eta) of the missile commanded latax. However, for certain values of N and eta, capturability of RGTPN is found to be better. It is also shown that if in one of the versions of GTPN, which uses constant values of both the closing velocity and the line-of-sight (LOS) angular velocity in the guidance law, the corresponding realistic time-varying quantities are used, the capture region actually expands to cover the whole of the initial relative velocity space. A number of examples are given to compare the capture performance of RGTPN with other versions of the GTPN guidance laws.

Derivation and consistency of the partial functions of the ternary system involving interaction coefficients

The logarithm of activity coefficients of the components of the ternary system is derived based on the Maclaurin infinite series, which is expressed in terms of the integral property of the system and subjected to appropriate boundary conditions. The derivation of the functions involves extensive summation of various infinite series pertaining to the first-order interaction coefficients that have been shown completely to remove any truncational error. Since the conventional equations involving interaction coefficients are internally inconsistent, a consistent form of the partial functions is developed in the article using the technique just described. The thermodynamic consistency of the functions based on the Maxwell and the Gibbs-Duhem relations has been established. The derived values of the logarithmic activity coefficients of the components have been found to be in agreement with the thermodynamic data of the Fe-Cr-Ni system at 1873 K and have been found to be independent of the compositional paths.

Spatially dependent zero-frequency response functions and correlation functions in the Kondo model

We present the details of a formalism for calculating spatially varying zero-frequency response functions and equal-time correlation functions in models of magnetic and mixed-valence impurities of metals. The method is based on a combination of perturbative, thermodynamic scaling theory [H. R. Krishna-murthy and C. Jayaprakash, Phys. Rev. B 30, 2806 (1984)] and a nonperturbative technique such as the Wilson renormalization group. We illustrate the formalism for the spin-1/2 Kondo problem and present results for the conduction-spin-density�impurity-spin correlation function and conduction-electron charge density near the impurity. We also discuss qualitative features that emerge from our calculations and discuss how they can be carried over to the case of realistic models for transition-metal impurities.

Transmembrane domains participate in functions of integral membrane proteins

Integral membrane proteins have one or more transmembrane a-helical domains and carry out a variety of functions such as enzyme catalysis, transport across membranes, transducing signals as receptors of hormones and growth factors, and energy transfer in ATP synthesis. These transmembrane domains are not mere structural units anchoring the protein to the lipid bilayer but seem to-contribute in the overall activity. Recent findings in support of this are described using some typical examples-LDL receptor, growth factor receptor tyrosine kinase, HMG-CoA reductase, F-0-ATPase and adrenergic receptors. The trends in research indicate that these transmembrane domains participate in a variety of ways such as a linker, a transducer or an exchanger in the overall functions of these proteins in transfer of materials, energy and signals.

Flat connections, geometric invariants and energy of harmonic functions on compact Riemann surfaces

A geometric invariant is associated to the space of fiat connections on a G-bundle over a compact Riemann surface and is related to the energy of harmonic functions.