Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis

© 2016 American Chemical Society.This paper describes the Structural and Physico-Chemical Interpretation (SPCI) approach, which is an extension of a recently reported method for interpretation of quantitative structure-activity relationship (QSAR) models. This approach can efficiently be used to reveal structural motifs and the major physicochemical factors affecting the investigated properties. Its efficacy was demonstrated both on the classical Free-Wilson data set and on several data sets with different end points (permeability of the blood-brain barrier, fibrinogen receptor antagonists, acute oral toxicity). Structure-activity patterns extracted from QSAR models with SPCI were in good correspondence with experimentally observed relationships and molecular docking, regardless of the machine learning method used. Comparison of SPCI with the matched molecular pair (MMP) method clearly shows an advantage of our approach over MMP, especially for small or structurally diverse data sets. The developed approach has been implemented in the SPCI software tool with a graphical user interface, which is publicly available at http://qsar4u.com/pages/sirms-qsar.php

Zero Frequency Current Noise for the Double Tunnel Junction Coulomb Blockade

We compute the zero frequency current noise numerically and in several limits analytically for the coulomb blockade problem consisting of two tunnel junctions connected in series. At low temperatures over a wide range of voltages, capacitances, and resistances it is shown that the noise measures the variance in the number of electrons in the region between the two tunnel junctions. The average current, on the other hand, only measures the mean number of electrons. Thus, the noise provides additional information about transport in these devices which is not available from measuring the current alone.Comment: 33 pages, 10 figure

Dynamics of Barred Galaxies

Some 30% of disc galaxies have a pronounced central bar feature in the disc plane and many more have weaker features of a similar kind. Kinematic data indicate that the bar constitutes a major non-axisymmetric component of the mass distribution and that the bar pattern tumbles rapidly about the axis normal to the disc plane. The observed motions are consistent with material within the bar streaming along highly elongated orbits aligned with the rotating major axis. A barred galaxy may also contain a spheroidal bulge at its centre, spirals in the outer disc and, less commonly, other features such as a ring or lens. Mild asymmetries in both the light and kinematics are quite common. We review the main problems presented by these complicated dynamical systems and summarize the effort so far made towards their solution, emphasizing results which appear secure. (Truncated)Comment: This old review appeared in 1993. Plain tex with macro file. 82 pages 18 figures. A pdf version with figures at full resolution (3.24MB) is available at http://www.physics.rutgers.edu/~sellwood/bar_review.pd

Cosmic Physics: The High Energy Frontier

Cosmic rays have been observed up to energies $10^8$ times larger than those of the best particle accelerators. Studies of astrophysical particles (hadrons, neutrinos and photons) at their highest observed energies have implications for fundamental physics as well as astrophysics. Thus, the cosmic high energy frontier is the nexus to new particle physics. This overview discusses recent advances being made in the physics and astrophysics of cosmic rays and cosmic gamma-rays at the highest observed energies as well as the related physics and astrophysics of very high energy cosmic neutrinos. These topics touch on questions of grand unification, violation of Lorentz invariance, as well as Planck scale physics and quantum gravity.Comment: Topical Review Paper to be published in the Journal of Physics G, 50 page

Evaluation of Spin-Triplet Superconductivity in Sr2RuO4

This review presents a summary and evaluations of the superconducting properties of the layered ruthenate Sr2RuO4 as they are known in the autumn of 2011. This paper appends the main progress that has been made since the preceding review by Mackenzie and Maeno was published in 2003. Here, special focus is placed on the critical evaluation of the spin-triplet, odd-parity pairing scenario applied to Sr2RuO4. After an introduction to superconductors with possible odd-parity pairing, accumulated evidence for the pairing symmetry of Sr2RuO4 is examined. Then, significant recent progress on the theoretical approaches to the superconducting pairing by Coulomb repulsion is reviewed. A section is devoted to some experimental properties of Sr2RuO4 that seem to defy simple explanations in terms of currently available spin-triplet scenario. The next section deals with some new developments using eutectic boundaries and micro-crystals, which reveals novel superconducting phenomena related to chiral edge states, odd-frequency pairing states, and half-fluxoid states. Some of these properties are intimately connected with the properties as a topological superconductor. The article concludes with a summary of knowledge emerged from the study of Sr2RuO4 that are now more widely applied to understand the physics of other unconventional superconductors, as well as with a brief discussion of relatively unexplored but promising areas of ongoing and future studies of Sr2RuO4.Comment: 31 pages, 35 figures, published in J. Phys. Soc. Jpn. as a review article of Special Topic