A Variational Approach for Minimizing Lennard-Jones Energies

A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and consists in the iterative solution of a set of deterministic equations with annealing in temperature. The singular short-distance behaviour of the Lennard-Jones potential is adiabatically switched on in order to obtain stable convergence. As testbeds for the approach two distinct ensembles of molecules are used, characterized by a roughly dense-packed ore a more elongated ground state. For the latter, problems are generated from natural frequencies of occurrence of amino acids and phenomenologically determined potential parameters; they seem to represent less disorder than was previously assumed in synthetic protein studies. For the dense-packed problems in particular, the variational algorithm clearly outperforms a gradient descent method in terms of minimal energies. Although it cannot compete with a careful simulating annealing algorithm, the variational approach requires only a tiny fraction of the computer time. Issues and results when applying the method to polyelectrolytes at a finite temperature are also briefly discussed.Comment: 14 pages, uuencoded compressed postscript fil

First Steps Toward Change in Teacher Preparation for Elementary Science

Unless introductory undergraduate science classes for prospective elementary teachers actively incorporate the philosophy of inquiry-based learning called for in K-l2 science education refom little will change in elementary science education. Thus, at James Madison University, we have developed a new integrated science core curriculum called Understanding our World [1]. This course sequence was not only designed to fulfill general education science requirements. but also to focus on content areas our students will need to know as teachers. The objectives of these courses are based on the National Science Education Standards and Virginia’s Science Standards of Learning, including earth and space science, chemistry, physics, life sciences, and environmental science [2,3]. As an integrated package, this course sequence addresses basic science content, calculation skills, the philosophy and history of science, the process of how science is done, the role of science in society, and applications of computers and technology in science. Keeping in mind that students tend to teach in the same way they were taught, Understanding our World core classes embrace the concepts associated with reform in elementary math and science

Evaluation of bistable systems versus matched filters in detecting bipolar pulse signals

This paper presents a thorough evaluation of a bistable system versus a matched filter in detecting bipolar pulse signals. The detectability of the bistable system can be optimized by adding noise, i.e. the stochastic resonance (SR) phenomenon. This SR effect is also demonstrated by approximate statistical detection theory of the bistable system and corresponding numerical simulations. Furthermore, the performance comparison results between the bistable system and the matched filter show that (a) the bistable system is more robust than the matched filter in detecting signals with disturbed pulse rates, and (b) the bistable system approaches the performance of the matched filter in detecting unknown arrival times of received signals, with an especially better computational efficiency. These significant results verify the potential applicability of the bistable system in signal detection field.Comment: 15 pages, 9 figures, MikTex v2.

Binge Eating Disorder Mediates Links between Symptoms of Depression and Anxiety and Caloric Intake in Obese Women

Despite considerable comorbidity between mood disorders, binge eating disorder (BED), and obesity, the underlying mechanisms remain unresolved. Therefore, the purpose of this study was to examine models by which internalizing behaviors of depression and anxiety influence food intake in overweight/obese women. Thirty-two women (15 BED, 17 controls) participated in a laboratory eating-episode and completed questionnaires assessing symptoms of anxiety and depression. Path analysis was used to test mediation and moderation models to determine the mechanisms by which internalizing symptoms influenced kilocalorie (kcal) intake. The BED group endorsed significantly more symptoms of depression (10.1 versus 4.8, P=0.005 ) and anxiety (8.5 versus 2.7, P=0.003). Linear regression indicated that BED diagnosis and internalizing symptoms accounted for 30% of the variance in kcal intake. Results from path analysis suggested that BED mediates the influence of internalizing symptoms on total kcal intake. The associations between internalizing symptoms and food intake are best described as operating indirectly through a BED diagnosis. This suggests that symptoms of depression and anxiety influence whether one engages in binge eating, which influences kcal intake. Greater understanding of the mechanisms underlying the associations between mood, binge eating, and food intake will facilitate the development of more effective prevention and treatment strategies for both BED and obesity

Diagnostics of the structure of AGN's broad line regions with reverberation mapping data: confirmation of the two-component broad line region model

We re-examine the ten Reverberation Mapping (RM) sources with public data based on the two-component model of the Broad Line Region (BLR). In fitting their broad H-beta lines, six of them only need one Gaussian component, one of them has a double-peak profile, one has an irregular profile, and only two of them need two components, i.e., a Very Broad Gaussian Component (VBGC) and an Inter-Mediate Gaussian Component (IMGC). The Gaussian components are assumed to come from two distinct regions in the two-component model; they are Very Broad Line Region (VBLR) and Inter-Mediate Line region (IMLR). The two sources with a two-component profile are Mrk 509 and NGC 4051. The time lags of the two components of both sources satisfy $t_{IMLR}/t_{VBLR}=V^2_{VBLR}/V^2_{IMLR}$, where $t_{IMLR}$ and $t_{VBLR}$ are the lags of the two components while $V_{IMLR}$ and $V_{VBLR}$ represent the mean gas velocities of the two regions, supporting the two-component model of the BLR of Active Galactic Nuclei (AGN). The fact that most of these ten sources only have the VBGC confirms the assumption that RM mainly measures the radius of the VBLR; consequently, the radius obtained from the R-L relationship mainly represent the radius of VBLR. Moreover, NGC 4051, with a lag of about 5 days in the one component model, is an outlier on the R-L relationship as shown in Kaspi et al. (2005); however this problem disappears in our two-component model with lags of about 2 and 6 days for the VBGC and IMGC, respectively.Comment: 7 pages, 5 figures. Accepted for publication in the Special Issue of Science in China (G) "Astrophysics of Black holes and Related Compact Objects