A Comparison between the Zero Forcing Number and the Strong Metric Dimension of Graphs

The \emph{zero forcing number}, $Z(G)$, of a graph $G$ is the minimum cardinality of a set $S$ of black vertices (whereas vertices in $V(G)-S$ are colored white) such that $V(G)$ is turned black after finitely many applications of "the color-change rule": a white vertex is converted black if it is the only white neighbor of a black vertex. The \emph{strong metric dimension}, $sdim(G)$, of a graph $G$ is the minimum among cardinalities of all strong resolving sets: $W \subseteq V(G)$ is a \emph{strong resolving set} of $G$ if for any $u, v \in V(G)$, there exists an $x \in W$ such that either $u$ lies on an $x-v$ geodesic or $v$ lies on an $x-u$ geodesic. In this paper, we prove that $Z(G) \le sdim(G)+3r(G)$ for a connected graph $G$, where $r(G)$ is the cycle rank of $G$. Further, we prove the sharp bound $Z(G) \leq sdim(G)$ when $G$ is a tree or a unicyclic graph, and we characterize trees $T$ attaining $Z(T)=sdim(T)$. It is easy to see that $sdim(T+e)-sdim(T)$ can be arbitrarily large for a tree $T$; we prove that $sdim(T+e) \ge sdim(T)-2$ and show that the bound is sharp.Comment: 8 pages, 5 figure

Neuer Kopf, alte Ideen? : "Normalisierung" des Front National unter Marine Le Pen

In this article, it is investigated whether vibrational entropy (VE) is an important contribution to the free energy of globular proteins at ambient conditions. VE represents the major configurational-entropy contribution of these proteins. By definition, it is an average of the configurational entropies of the protein within single minima of the energy landscape, weighted by their occupation probabilities. Its large part originates from thermal motion of flexible torsion angles giving rise to the finite peak widths observed in torsion angle distributions. While VE may affect the equilibrium properties of proteins, it is usually neglected in numerical calculations as its consideration is difficult. Moreover, it is sometimes believed that all well-packed conformations of a globular protein have similar VE anyway. Here, we measure explicitly the VE for six different conformations from simulation data of a test protein. Estimates are obtained using the quasi-harmonic approximation for three coordinate sets, Cartesian, bond-angle-torsion (BAT), and a new set termed rotamer-degeneracy lifted BAT coordinates by us. The new set gives improved estimates as it overcomes a known shortcoming of the quasi-harmonic approximation caused by multiply populated rotamer states, and it may serve for VE estimation of macromolecules in a very general context. The obtained VE values depend considerably on the type of coordinates used. However, for all coordinate sets we find large entropy differences between the conformations, of the order of the overall stability of the protein. This result may have important implications on the choice of free energy expressions used in software for protein structure prediction, protein design, and NMR refinement

Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties

The convergence properties of the absolute single-molecule configurational entropy and the correction terms used to estimate it are investigated using microsecond molecular dynamics simulation of a peptide test system and an improved methodology. The results are compared with previous applications for systems of diverse chemical nature. It is shown that (i) the effect of anharmonicity is small, (ii) the effect of pairwise correlation is typically large, and (iii) the latter affects to a larger extent the entropy estimate of thermodynamic states characterized by a higher motional correlation. The causes of such deviations from a quasi-harmonic behavior are explained. This improved approach provides entropies also for molecular systems undergoing conformational transitions and characterized by highly frustrated energy surfaces, thus not limited to systems sampling a single quasi-harmonic basin. Overall, this study emphasizes the need for extensive phase-space sampling in order to obtain a reliable estimation of entropic contributions

Reducing Calorie Intake May Not Help You Lose Body Weight

Background Previously a meta-analysis found that multi-vitamin/mineral supplementation reduced mild psychiatric symptoms. To establish mechanisms, and to pin-point the individuals most likely to benefit, the role of various polymorphisms were examined. Supplementation was found to influence mild-psychiatric symptoms depending on the form of particular genes: genes that are risk factors for psychiatric disease and influence mechanisms by which drugs act. Methods In a double-blind trial young healthy males rated psychiatric symptoms, before and after taking vitamin/mineral supplements for three months, and the response was related to single nucleotide polymorphisms associated with catecholamines and serotonin. Outcomes With rs1800497 (Taq1A; dopamine D2 receptor), those with the CT allele benefitted from a vitamin/mineral supplement. Similarly with rs1800955 (DRD4 – dopamine D4 receptor), the mood of those with the CC allele benefitted selectively. With rs6296 (HTR1B) only those with the GC alleles responded, and with rs6311 (HTR2A) supplementation produced a beneficial response in those with the GG allele. With rs1050565 (5HTT gene - Human Serotonin Transporter gene) supplementation increased the mental health of those with the AA allele. Interpretation In a situation where a substantial proportion of patients do not benefit from drug therapy, and there is an element of trial and error when prescribing, it was proposed that future work should consider distinguishing patients depending on various polymorphisms and micro-nutrient status. In those with particular alleles, we should consider if drug administration and vitamin / mineral status interact synergistically to influence the therapeutic outcom

Expanding understanding of service exchange and value co-creation: A social construction approach

According to service-dominant logic (S-D logic), all providers are service providers, and service is the fundamental basis of exchange. Value is co-created with customers and assessed on the basis of value-in-context. However, the extensive literature on S-D logic could benefit from paying explicit attention to the fact that both service exchange and value co-creation are influenced by social forces. The aim of this study is to expand understanding of service exchange and value co-creation by complementing these central aspects of S-D logic with key concepts from social construction theories (social structures, social systems, roles, positions, interactions, and reproduction of social structures). The study develops and describes a new framework for understanding how the concepts of service exchange and value co-creation are affected by recognizing that they are embedded in social systems. The study contends that value should be understood as value-in-social-context and that value is a social construction. Value co-creation is shaped by social forces, is reproduced in social structures, and can be asymmetric for the actors involved. Service exchanges are dynamic, and actors learn and change their roles within dynamic service systems

Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics

© 2018, Springer Nature Switzerland AG. We present a new coarse-grained (CG) model of cholesterol (CHOL) for the electrostatic-based ELBA force field. A distinguishing feature of our CHOL model is that the electrostatics is modeled by an explicit point dipole which interacts through an ideal vacuum permittivity. The CHOL model parameters were optimized in a systematic fashion, reproducing the electrostatic and nonpolar partitioning free energies of CHOL in lipid/water mixtures predicted by full-detailed atomistic molecular dynamics simulations. The CHOL model has been validated by comparison to structural, dynamic and thermodynamic properties with experimental and atomistic simulation reference data. The simulation of binary DPPC/cholesterol mixtures covering the relevant biological content of CHOL in mammalian membranes is shown to correctly predict the main lipid behavior as observed experimentally

A cross-over experiment to investigate possible mechanisms for lower BMIs in people who habitually eat breakfast

© 2015 Macmillan Publishers Limited. The body mass index (BMI) of breakfast eaters is frequently reported to be lower compared with that of breakfast skippers. This is not explained by differences in energy intakes, indicating there may be other mechanisms serving to drive this paradoxical association between breakfast and BMI. This study aimed to investigate the effect of eating breakfast versus morning fasting on measures predominantly of metabolism in lean and overweight participants who habitually eat or skip breakfast.Subjects/Methods:Participants (n=37) were recruited into four groups on the basis of BMI (lean and overweight) and breakfast habit (breakfast eater and breakfast skipper). Participants were randomly assigned to a breakfast experimental condition, breakfast eating or no breakfast, for 7 days and then completed the alternative condition. At the end of each breakfast experimental condition, measurements were made before and after a high carbohydrate breakfast of 2274±777 kJ or a rest period. Resting metabolic rate, thermic effect of food (TEF), blood glucose, insulin and leptin levels were recorded. Hunger and 'morningness' were assessed and pedometers worn.Results:Lean participants had lower fasting insulin levels (P=0.045) and higher insulin concentrations following breakfast (P=0.001). BMI and breakfast habit did not interact with the experimental breakfast condition, with the exception of hunger ratings; breakfast eaters were hungrier in the mornings compared with breakfast skippers in the no breakfast condition (P=0.001).Conclusions:There is little evidence from this study for a metabolic-based mechanism to explain lower BMIs in breakfast eaters.Published versio