Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids, TIPnP-type models of water, protein force fields, and others, where interactions and dynamics of inherently polarizable species can be accurately described by nonpolarizable models. To describe electrostatic interactions, the effective charges of simple ionic liquids are obtained by scaling the actual charges of ions by a factor of 1/sqrt(eps_el), which is due to electronic polarization screening effect; the scaling factor of neutral species is more complicated. Here, using several theoretical models, we examine how exactly the scaling factors appear in theory, and how, and under what conditions, polarizable Hamiltonians are reduced to nonpolarizable ones. These models allow one to trace the origin of the scaling factors, determine their values, and obtain important insights on the nature of polarizable interactions in condensed matter systems.Comment: 43 pages, 3 figure

Restoring the full velocity field in the gaseous disk ofthe spiral galaxy NGC 157

We analyse the line-of-sight velocity field of ionized gas in the spiral galaxy NGC 157 which has been obtained in the H\alpha emission at the 6m telescope of SAO RAS. The existence of systematic deviations of the observed gas velocities from pure circular motion is shown. A detailed investigation of these deviations is undertaken by applying a Fourier analysis of the azimuthal distributions of the line-of-sight velocities at different distances from the galactic center. As a result of the analysis, all the main parameters of the wave spiral pattern are determined: the corotation radius, the amplitudes and phases of the gas velocity perturbations at different radii, and the velocity of circular rotation of the disk corrected for the velocity perturbations due to spiral arms. At a high confidence level, the presence of the two giant anticyclones in the reference frame rotating with the spiral pattern is shown; their sizes and the localization of their centers are consistent with the results of the analytic theory and of numerical simulations. Besides the anticyclones, the existence of cyclones in residual velocity fields of spiral galaxies is predicted. In the reference frame rotating with the spiral pattern these cyclones have to reveal themselves in galaxies where a radial gradient of azimuthal residual velocity is steeper than that of the rotation velocity (abridged).Comment: 23 pages including 25 eps-figures. Accepted for publication in A&

The impact of chronic stress on human health

Most people associate stress with negative feelings. This is the physical and psychological response of the body that helps us better cope with a critical situation. The body releases hormones that speed up the heart rate and bring the muscles into full combat readiness. But chronic stress can have severe consequences. Stress can be caused by everyday worries, problems at work, or an accidental quarrel with relatives. More serious life circumstances, such as a doctor's disappointing diagnosis, war, or the death of a loved one, lead to chronic stress. Stress affects a person's emotions, mood, and behavior. No less important, and often more serious, is its effect on the human body

Giant Cyclones in Gaseous Discs of Spiral Galaxies

We report detection of giant cyclonic vortices in the gaseous disc of the spiral galaxy NGC 3631 in the reference frame rotating with the spiral pattern. A presence of such structures was predicted by the authors for galaxies, where the radial gradient of the perturbed velocity exceeds that of the rotational velocity. This situation really takes place in NGC 3631.Comment: 13 pages, 4 EPS and 3 PS figure

The Locality Problem in Quantum Measurements

The locality problem of quantum measurements is considered in the framework of the algebraic approach. It is shown that contrary to the currently widespread opinion one can reconcile the mathematical formalism of the quantum theory with the assumption of the existence of a local physical reality determining the results of local measurements. The key quantum experiments: double-slit experiment on electron scattering, Wheeler's delayed-choice experiment, the Einstein-Podolsky-Rosen paradox, and quantum teleportation are discussed from the locality-problem point of view. A clear physical interpretation for these experiments, which does not contradict the classical ideas, is given.Comment: Latex, 40 pages, 7 figure

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development

Bose-Einstein condensate as a diagnostic tool for an optical lattice formed by 1064 nm laser light

Recently, the thulium atom has been cooled down to the temperature of Bose-Einstein condensation. While the condensate of the thulium atom has a lot of applications in quantum simulations and other areas of physics, it can also serve as a unique diagnostic tool for many atomic experiments. In the present study, the Bose-Einstein condensate of the thulium atom was successfully utilized to diagnose an optical lattice and detect unwanted reflections in the experiments with the 1064 nm optical lattice, which will further be used in a quantum gas microscope experiment

New Structures in Galactic Disks: Predictions and Discoveries

Original paper can be found at http://www.astrosociety.org/pubs/cs/222-252.html--Copyright Astronomical Society of the Pacific --Our main goal is to review: 1) some physical mechanisms which form the observed structures in galactic disks; 2) the discovery of new galactic structures predicted earlier. Specifically in the first part of the paper we discuss some questions associated with spiral structure. The second part is devoted to the prediction and discovery of giant vortices in gaseous disks of the grand design spiral galaxies using method of reconstruction of the full three-component velocity field from the observed line-of-sight velocity field. In the third part, we give some arguments in favour of existence of the slow bars in the grand design spiral galaxies

Current and emerging opportunities for molecular simulations in structure-based drug design

An overview of the current capabilities and limitations of molecular simulation of biomolecular complexes in the context of computer-aided drug design is provided. Steady improvements in computer hardware coupled with more refined representations of energetics are leading to a new appreciation of the driving forces of molecular recognition. Molecular simulations are poised to more frequently guide the interpretation of biophysical measurements of biomolecular complexes. Ligand design strategies emerge from detailed analyses of computed structural ensembles. The feasibility of routine applications to ligand optimization problems hinges upon successful extensive large scale validation studies and the development of protocols to intelligently automate computations