The Holography Hypothesis and Pre-Big Bang Cosmology

The consequences of holography hypothesis are investigated for the Pre-big-bang string cosmological models. The evolution equations are obtained from the tree level string effective action. It is shown that $S/A$ is bounded by a constant in each case, $S$ being the entropy within the volume bounded by the horizon of area $A$.Comment: 11 pages, revtex, 1 eps fil

Computerized Protein Modeling and Molecular Docking Analysis of Human Proto Oncogene Tyrosine Protein Kinase YES for Discovery of Novel Lead Molecules

Human proto-oncogene tyrosine-protein kinase YES (YES) is a non receptor kinase belongs to Src family. This gene lies in close proximity to thymidylate synthase gene on chromosome 18, and a corresponding pseudogene has been found on chromosome 22. In hepatocellular carcinoma and colorectal carcinoma elevated human YES activity was observed. Inhibitors of human YES reported till date are in clinical trials and associated with several side effects. The present study was mainly aimed in homology modeling of human YES and discovery of novel lead molecules that inhibit YES kinase more efficiently with fewer side effects. Virtual screening and docking techniques were applied to identify novel lead molecule of YES kinase. As there was no reported human YES crystal structural data, the three dimensional structure of human YES was constructed based on template structure (PDB ID: 2H8H) obtained through homology search using MODELLER 9V7. The model was refined, energy minimized and assessed through PROCHECK. Active site residues of human YES were identified from the homology model in complex with template ligand AZD0530 and were further confirmed using CASTp. Five published inhibitors of YES family (Dasatinib, Bosutinib, SU6656, AZD0530 and CGP77675) were identified through literature search. High throughput virtual screening method at Ligand.Info was applied for these five inhibitors to establish a library of 1932 structural analogs. LigPrep was used to generate possible conformations of each ligand molecules from structural analog library. The ligand duplicates conformers, ligands having reactive functional group and poor ADME properties were rejected from the prepared dataset. Glide 5.5 was used to generate a grid box by picking the active site residues of human YES protein. Through sequential applications of stringent mode glide docking procedures from Glide HTVS to SP to XP respectively, 13 potential inhibitors were proposed. The docking complexes of each inhibitor with human YES protein were analyzed and lead ‘1’ molecule was identified to have higher binding affinity to human YES protein (XP Gscore: -12.07 Kcal/mol) compared to existing published inhibitors and other 12 lead molecules. The lead ‘1’ - human YES docking complex was highly stabilized through hydrogen bond network with amino acid residues Thr348, Asp358, Asp414 and Phe415. Moreover, from the results obtained we could decipher that lead ‘1’ molecule can be raised into potential inhibitors after binding assays, substantiated experimental investigations and passing several phases of clinical trials

Highly Excited Core Resonances in Photoionization of Fe XVII : Implications for Plasma Opacities

A comprehensive study of high-accuracy photoionization cross sections is carried out using the relativistic Breit-Pauli R-matrix (BPRM) method for (hnu + Fe XVII --> Fe XVIII + e). Owing to its importance in high-temperature plasmas the calculations cover a large energy range, particularly the myriad photoexciation-of-core (PEC) resonances including the n = 3 levels not heretofore considered. The calculations employ a close coupling wave function expansion of 60 levels of the core ion Fe XVIII ranging over a wide energy range of nearly 900 eV between the n = 2 and n = 3 levels. Strong coupling effects due to dipole transition arrays 2p^5 --> 2p^4 (3s,3d) manifest themselves as large PEC resonances throughout this range, and enhance the effective photoionization cross sections orders of magnitude above the background. Comparisons with the erstwhile Opacity Project (OP) and other previous calculations shows that the currently available cross sections considerably underestimate the bound-free cross sections. A level-identification scheme is used for spectroscopic designation of the 454 bound fine structure levels of Fe XVII. Level-specific photoionization cross sections are computed for all levels. In addition, partial cross sections for leaving the core ion Fe XVII in the ground state are also obtained. These results should be relevant to modeling of astrophysical and laboratory plasma sources requiring (i) photoionization rates, (ii) extensive non-local-thermodynamic-equilibrium models, (iii) total unified electron-ion recombination rates including radiative and dielectronic recombination, and (iv) plasma opacities. We particularly examine PEC and non-PEC resonance strengths and emphasize their expanded role to incorporate inner-shell excitations for improved opacities, as shown by the computed monochromatic opacity of Fe XVII.Comment: 12 pages, 5 figures, Physical Review A (in press

Magnetic Order Beyond RKKY in the Classical Kondo Lattice

We study the Kondo lattice model of band electrons coupled to classical spins, in three dimensions, using a combination of variational calculation and Monte Carlo. We use the weak coupling `RKKY' window and the strong coupling regime as benchmarks, but focus on the physically relevant intermediate coupling regime. Even for modest electron-spin coupling the phase boundaries move away from the RKKY results, the non interacting Fermi surface no longer dictates magnetic order, and weak coupling `spiral' phases give way to collinear order. We use these results to revisit the classic problem of 4f magnetism and demonstrate how both electronic structure and coupling effects beyond RKKY control the magnetism in these materials.Comment: 6 pages, 4 figs. Improved figures, expanded captions. To appear in Europhys. Let

Sampling rare fluctuations of height in the Oslo ricepile model

We have studied large deviations of the height of the pile from its mean value in the Oslo ricepile model. We sampled these very rare events with probabilities of order $10^{-100}$ by Monte Carlo simulations using importance sampling. These simulations check our qualitative arguement [Phys. Rev. E, {\bf 73}, 021303, 2006] that in steady state of the Oslo ricepile model, the probability of large negative height fluctuations $\Delta h=-\alpha L$ about the mean varies as $\exp(-\kappa {\alpha}^4 L^3)$ as $L \to \infty$ with $\alpha$ held fixed, and $\kappa > 0$.Comment: 7 pages, 8 figure

Probability distribution of residence times of grains in models of ricepiles

We study the probability distribution of residence time of a grain at a site, and its total residence time inside a pile, in different ricepile models. The tails of these distributions are dominated by the grains that get deeply buried in the pile. We show that, for a pile of size $L$, the probabilities that the residence time at a site or the total residence time is greater than $t$, both decay as $1/t(\ln t)^x$ for $L^{\omega} \ll t \ll \exp(L^{\gamma})$ where $\gamma$ is an exponent $\ge 1$, and values of $x$ and $\omega$ in the two cases are different. In the Oslo ricepile model we find that the probability that the residence time $T_i$ at a site $i$ being greater than or equal to $t$, is a non-monotonic function of $L$ for a fixed $t$ and does not obey simple scaling. For model in $d$ dimensions, we show that the probability of minimum slope configuration in the steady state, for large $L$, varies as $\exp(-\kappa L^{d+2})$ where $\kappa$ is a constant, and hence $\gamma = d+2$.Comment: 13 pages, 23 figures, Submitted to Phys. Rev.

Atomic data from the Iron Project.XLIII. Transition probabilities for Fe V

An extensive set of dipole-allowed, intercombination, and forbidden transition probabilities for Fe V is presented. The Breit-Pauli R-matrix (BPRM) method is used to calculate 1.46 x 10^6 oscillator strengths for the allowed and intercombination E1 transitions among 3,865 fine-structure levels dominated by configuration complexes with n <= 10 and l <= 9. These data are complemented by an atomic structure configuration interaction (CI) calculation using the SUPERSTRUCTURE program for 362 relativistic quadrupole (E2) and magnetic dipole (M1) transitions among 65 low-lying levels dominated by the 3d^4 and 3d^ 4s configurations. Procedures have been developed for the identification of the large number of fine-structure levels and transitions obtained through the BPRM calculations. The target ion Fe VI is represented by an eigenfunction expansion of 19 fine-structure levels of 3d^3 and a set of correlation configurations. Fe V bound levels are obtained with angular and spin symmetries SL\pi and J\pi of the (e + Fe VI) system such that 2S+1 = 5,3,1, L <= 10, J <= 8 of even and odd parities. The completeness of the calculated dataset is verified in terms of all possible bound levels belonging to relevant LS terms and transitions in correspondence with the LS terms. The fine-structure averaged relativistic values are compared with previous Opacity Project LS coupling data and other works. The 362 forbidden transition probabilities considerably extend the available data for the E2 and M1 transtions, and are in good agreement with those computed by Garstang for the 3d^4 transitions.Comment: 19 pages, 1 figure. This paper marks the beginning of a large-scale effort of ab initio atomic calculations that should eventually lead to re-calculation of accurate iron opacities. Astron. Astrophys. Suppl. Ser. (in press