Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids

The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the softness of the side chain of the twenty amino acid are clustered in groups reflecting their biochemical classification, namely: aliphatic, basic, acidic, sulfur containing, and aromatic amino acids . The present findings are in agreement with previous results using different approximations and partitioning schemes [P. Senet and F. Aparicio, J. Chem. Phys. 126,145105 (2007)]. In addition, we show that the polarizability of the side chain of an amino acid depends mainly on its number of electrons (reflecting its size) and consequently cannot be used to cluster the amino acids in different biochemical groups, in contrast to the local softness. Our results also demonstrate that the global softness is not simply proportional to the global polarizability in disagreement with the intuition that "a softer moiety is also more polarizable". Amino acids with the same softness may have a polarizability differing by a factor as large as 1.7. This discrepancy can be understood from first principles as we show that the molecular polarizability depends on a "softness dipole vector" and not simply on the global softness

Can a strongly interacting Higgs boson rescue SU(5)?

Renormalization group analyses show that the three running gauge coupling constants of the Standard Model do not become equal at any energy scale. These analyses have not included any effects of the Higgs boson's self-interaction. In this paper, I examine whether these effects can modify this conclusion.Comment: 8 pages (plus 4 postscript figures

A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation to Bloch functions. I give a novel and rigorous derivation of the relevant equations by introducing an orthogonalizing potential to ensure the orthogonality among the resulting functions. The properties of these, so-called a priori Wannier functions, are analyzed and the relation of the modified Hartree-Fock equations to the conventional, Bloch-function-based equations is elucidated. It is pointed out that the modified equations offer a different route to maximally localized Wannier functions. Their computational solution is found to involve an effort that is comparable to the effort for the solution of the conventional equations. Above all, I show how a priori Wannier functions can be obtained by a modification of the Kohn-Sham equations of density-functional theory.Comment: 7 pages, RevTeX4, revise

A multiband envelope function model for quantum transport in a tunneling diode

We present a simple model for electron transport in semiconductor devices that exhibit tunneling between the conduction and valence bands. The model is derived within the usual Bloch-Wannier formalism by a k-expansion, and is formulated in terms of a set of coupled equations for the electron envelope functions. Its connection with other models present in literature is discussed. As an application we consider the case of a Resonant Interband Tunneling Diode, demonstrating the ability of the model to reproduce the expected behaviour of the current as a function of the applied voltageComment: 8 pages, 4 figure

Evaluation of the optical conductivity tensor in terms of contour integrations

For the case of finite life-time broadening the standard Kubo-formula for the optical conductivity tensor is rederived in terms of Green's functions by using contour integrations, whereby finite temperatures are accounted for by using the Fermi-Dirac distribution function. For zero life-time broadening, the present formalism is related to expressions well-known in the literature. Numerical aspects of how to calculate the corresponding contour integrals are also outlined.Comment: 8 pages, Latex + 2 figure (Encapsulated Postscript

In Vitro Methane Production from Heifers Offered Four Bermudagrass Cultivars

Though bermudagrass (Cynodon dactylon [L.] Pers.) is one of the predominant warm-season perennial forage supporting the southeastern United States livestock production systems, little is known about its influence on parameters of ruminal metabolism, including carbon loss as methane. With the multitude of cultivars of this grass that have been developed and released, one may question whether the physiological cultivar differences will manifest varying results in digestive efficiency and subsequent methane emissions. Thus, the objective of this study was to evaluate in vitro methane (CH4) production as influenced by four bermudagrass cultivars. Ruminally-fistulated heifers (n = 4) were assigned randomly to one of four bermudagrass cultivars (Coastal [COS], Russell [RUS], Tifton 44 [T44], or Tifton 85 [T85]) for four 30-d in vivo periods in a Latin square design. On d 28 of each period, rumen fluid was collected from each heifer for use in CH4 production evaluation. Samples of each bermudagrass, corresponding to the cultivar fed, were weighed into duplicate 10-mL serum bottles and incubated at 39°C for 0, 2, 4, and 24 h. Following incubation, headspace samples were assayed for CH4 concentrations by gas chromatography. There was an interaction of cultivar and time (P \u3c 0.01). There was no difference among cultivars (P \u3c 0.05) at 0, 2, or 4 h of incubation. After 24 h of incubation, however, CH4 concentrations were greater (P \u3c 0.05) from T44 and T85 (7.7 and 6.2 mmol/L, respectively) than from RUS and COS (3.4 and 3.0 mmol/L, respectively). Results are interpreted to mean that cultivar type has an influence on the potential CH4 production of bermudagrass

Nonperturbative renormalization group in a light-front three-dimensional real scalar model

The three-dimensional real scalar model, in which the $Z_2$ symmetry spontaneously breaks, is renormalized in a nonperturbative manner based on the Tamm-Dancoff truncation of the Fock space. A critical line is calculated by diagonalizing the Hamiltonian regularized with basis functions. The marginal ($\phi^6$) coupling dependence of the critical line is weak. In the broken phase the canonical Hamiltonian is tachyonic, so the field is shifted as $\phi(x)\to\varphi(x)+v$. The shifted value $v$ is determined as a function of running mass and coupling so that the mass of the ground state vanishes.Comment: 23 pages, LaTeX, 6 Postscript figures, uses revTeX and epsbox.sty. A slight revision of statements made, some references added, typos correcte

Lattice Discretization in Quantum Scattering

The utility of lattice discretization technique is demonstrated for solving nonrelativistic quantum scattering problems and specially for the treatment of ultraviolet divergences in these problems with some potentials singular at the origin in two and three space dimensions. This shows that lattice discretization technique could be a useful tool for the numerical solution of scattering problems in general. The approach is illustrated in the case of the Dirac delta function potential.Comment: 9 page

Effects of antibiotic-suppelmented media on recovery of enterobacteria

The frequency at which Salmonella typhimurium (ST) and Escherichia coli were recovered from tryptic soy agar (TSA), brilliant green agar (BGA) and MacConkey agar (MAC) alone or supplemented with 2 and 16 µg kanamycin and 0.25 and 2 µg enrofloxacin was investigated