Freezing in random graph ferromagnets

Using T=0 Monte Carlo and simulated annealing simulation, we study the energy relaxation of ferromagnetic Ising and Potts models on random graphs. In addition to the expected exponential decay to a zero energy ground state, a range of connectivities for which there is power law relaxation and freezing to a metastable state is found. For some connectivities this freezing persists even using simulated annealing to find the ground state. The freezing is caused by dynamic frustration in the graphs, and is a feature of the local search-nature of the Monte Carlo dynamics used. The implications of the freezing on agent-based complex systems models are briefly considered.Comment: Published version: 1 reference deleted, 1 word added. 4 pages, 5 figure

Dynamical frustration in ANNNI model and annealing

Zero temperature quench in the Axial Next Nearest Neighbour Ising (ANNNI) model fails to bring it to its ground state for a certain range of values of the frustration parameter $\kappa$, the ratio of the next nearest neighbour antiferromagnetic interaction strength to the nearest neighbour one. We apply several annealing methods, both classical and quantum, and observe that the behaviour of the residual energy and the order parameter depends on the value of $\kappa$ strongly. Classical or thermal annealing is found to be adequate for small values of $\kappa$. However, neither classical nor quantum annealing is effective at values of $\kappa$ close to the fully frustrated point $\kappa=0.5$, where the residual energy shows a very slow algebraic decay with the number of MCS.Comment: 6 pages,10 figures, to be published in Proceedings of " The International Workshop on Quantum annealing and other Optimization Methods

Synthetic cationic antimicrobial peptides bind with their hydrophobic parts to drug site II of human serum albumin

BACKGROUND: Many biologically active compounds bind to plasma transport proteins, and this binding can be either advantageous or disadvantageous from a drug design perspective. Human serum albumin (HSA) is one of the most important transport proteins in the cardiovascular system due to its great binding capacity and high physiological concentration. HSA has a preference for accommodating neutral lipophilic and acidic drug-like ligands, but is also surprisingly able to bind positively charged peptides. Understanding of how short cationic antimicrobial peptides interact with human serum albumin is of importance for developing such compounds into the clinics. RESULTS: The binding of a selection of short synthetic cationic antimicrobial peptides (CAPs) to human albumin with binding affinities in the μM range is described. Competitive isothermal titration calorimetry (ITC) and NMR WaterLOGSY experiments mapped the binding site of the CAPs to the well-known drug site II within subdomain IIIA of HSA. Thermodynamic and structural analysis revealed that the binding is exclusively driven by interactions with the hydrophobic moieties of the peptides, and is independent of the cationic residues that are vital for antimicrobial activity. Both of the hydrophobic moieties comprising the peptides were detected to interact with drug site II by NMR saturation transfer difference (STD) group epitope mapping (GEM) and INPHARMA experiments. Molecular models of the complexes between the peptides and albumin were constructed using docking experiments, and support the binding hypothesis and confirm the overall binding affinities of the CAPs. CONCLUSIONS: The biophysical and structural characterizations of albumin-peptide complexes reported here provide detailed insight into how albumin can bind short cationic peptides. The hydrophobic elements of the peptides studied here are responsible for the main interaction with HSA. We suggest that albumin binding should be taken into careful consideration in antimicrobial peptide studies, as the systemic distribution can be significantly affected by HSA interactions

Relaxation and Metastability in the RandomWalkSAT search procedure

An analysis of the average properties of a local search resolution procedure for the satisfaction of random Boolean constraints is presented. Depending on the ratio alpha of constraints per variable, resolution takes a time T_res growing linearly (T_res \sim tau(alpha) N, alpha < alpha_d) or exponentially (T_res \sim exp(N zeta(alpha)), alpha > alpha_d) with the size N of the instance. The relaxation time tau(alpha) in the linear phase is calculated through a systematic expansion scheme based on a quantum formulation of the evolution operator. For alpha > alpha_d, the system is trapped in some metastable state, and resolution occurs from escape from this state through crossing of a large barrier. An annealed calculation of the height zeta(alpha) of this barrier is proposed. The polynomial/exponentiel cross-over alpha_d is not related to the onset of clustering among solutions.Comment: 23 pages, 11 figures. A mistake in sec. IV.B has been correcte

The random K-satisfiability problem: from an analytic solution to an efficient algorithm

We study the problem of satisfiability of randomly chosen clauses, each with K Boolean variables. Using the cavity method at zero temperature, we find the phase diagram for the K=3 case. We show the existence of an intermediate phase in the satisfiable region, where the proliferation of metastable states is at the origin of the slowdown of search algorithms. The fundamental order parameter introduced in the cavity method, which consists of surveys of local magnetic fields in the various possible states of the system, can be computed for one given sample. These surveys can be used to invent new types of algorithms for solving hard combinatorial optimizations problems. One such algorithm is shown here for the 3-sat problem, with very good performances.Comment: 38 pages, 13 figures; corrected typo

High orders of the perturbation theory for hydrogen atom in magnetic field

The states of hydrogen atom with principal quantum number $n\le3$ and zero magnetic quantum number in constant homogeneous magnetic field ${\cal H}$ are considered. The coefficients of energy eigenvalues expansion up to 75th order in powers of ${\cal H}^2$ are obtained for these states. The series for energy eigenvalues and wave functions are summed up to ${\cal H}$ values of the order of atomic magnetic field. The calculations are based on generalization of the moment method, which may be used in other cases of the hydrogen atom perturbation by a polynomial in coordinates potential.Comment: 16 pages, LaTeX, 6 figures (ps, eps

Characteristics of a population-based multiple sclerosis cohort treated with disease-modifying drugs in a universal healthcare setting

BACKGROUND: Relatively little is known about the use of disease-modifying drugs (DMDs) for multiple sclerosis (MS) in the population-based universal healthcare setting. This study aimed to describe the characteristics of a population-based cohort with MS and their DMD exposure in four Canadian provinces. METHODS: We identified all adults (aged ≥18 years) with MS using linked population-based health administrative data. Individuals were followed from the most recent of their first MS or demyelinating event or 1 January 1996(study entry), to the earliest of death, emigration, or 31 March 2018(study end). Cohort characteristics examined included sex, age, socioeconomic status, and comorbidity burden. RESULTS: Overall, 10,418/35,894 (29%) of MS cases filled a DMD prescription during the 22-year study period. Most were women (n = 7,683/10,418;74%), and 17% (n = 1,745/10,418) had some comorbidity (Charlson Comorbidity Index≥1) at study entry. Nearly 20% (n = 1,745/10,418) were aged ≥50 when filling their first DMD; the mean age was 39.6 years. CONCLUSIONS: Almost 1 in 6 people with MS had at least some comorbidity, and nearly 1 in 6 were ≥50 years old at the time of their first DMD. As these individuals are typically excluded from clinical trials, findings illustrate the need to understand the harms and benefits of DMD use in these understudied groups

Ising model in small-world networks

The Ising model in small-world networks generated from two- and three-dimensional regular lattices has been studied. Monte Carlo simulations were carried out to characterize the ferromagnetic transition appearing in these systems. In the thermodynamic limit, the phase transition has a mean-field character for any finite value of the rewiring probability p, which measures the disorder strength of a given network. For small values of p, both the transition temperature and critical energy change with p as a power law. In the limit p -> 0, the heat capacity at the transition temperature diverges logarithmically in two-dimensional (2D) networks and as a power law in 3D.Comment: 6 pages, 7 figure

Using the stated preference method for the calculation of social discount rate

The aim of this paper is to build the stated preference method into the social discount rate methodology. The first part of the paper presents the results of a survey about stated time preferences through pair-choice decision situations for various topics and time horizons. It is assumed that stated time preferences differ from calculated time preferences and that the extent of stated rates depends on the time period, and on how much respondents are financially and emotionally involved in the transactions. A significant question remains: how can the gap between the calculation and the results of surveys be resolved, and how can the real time preferences of individuals be interpreted using a social time preference rate. The second part of the paper estimates the social time preference rate for Hungary using the results of the survey, while paying special attention to the pure time preference component. The results suggest that the current method of calculation of the pure time preference rate does not reflect the real attitudes of individuals towards future generations