Reconstructing the Density of States by History-Dependent Metadynamics

We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy profile of a canonical system to be recovered within a pre-assigned accuracy,[A. Laio and M. Parrinello, PNAS 2002]. The method allows a good control over the error on the recovered system entropy. This fact is exploited to obtain D(E) more efficiently by combining measurements at different temperatures. The accuracy and efficiency of the method are tested for the two-dimensional Ising model (up to size 50x50) by comparison with both exact results and previous studies. This method is a general one and should be applicable to more realistic model systems

The transverse-axial tubular system of cardiomyocytes

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Specific immunotherapy for allergic rhinitis in Italy: The patients' points of view

Specific immunotherapy (SIT) is the unique causal treatment for allergy, but its use is quite limited. A perspective, cross-sectional telephone interview survey was carried out in Italy to evaluate the characteristics of 500 patients with allergic rhinitis (250 of whom treated with SIT). Relevant differences were found concerning therapeutic management of allergic rhinitis, mainly regarding the use of drugs and co-morbidities. The allergist is the most important consultant who prescribes SIT. This study therefore provides evidence that the course of allergic rhinitis may depend on the therapy prescribed by and the level of allergy awareness of the physician

On the Use of Optimized Monte Carlo Methods for Studying Spin Glasses

We start from recently published numerical data by Hatano and Gubernatis cond-mat/0008115 to discuss properties of convergence to equilibrium of optimized Monte Carlo methods (bivariate multi canonical and parallel tempering). We show that these data are not thermalized, and they lead to an erroneous physical picture. We shed some light on why the bivariate multi canonical Monte Carlo method can fail.Comment: 6 pages, 5 eps figures include

On the size of knots in ring polymers

We give two different, statistically consistent definitions of the length l of a prime knot tied into a polymer ring. In the good solvent regime the polymer is modelled by a self avoiding polygon of N steps on cubic lattice and l is the number of steps over which the knot ``spreads'' in a given configuration. An analysis of extensive Monte Carlo data in equilibrium shows that the probability distribution of l as a function of N obeys a scaling of the form p(l,N) ~ l^(-c) f(l/N^D), with c ~ 1.25 and D ~ 1. Both D and c could be independent of knot type. As a consequence, the knot is weakly localized, i.e. ~ N^t, with t=2-c ~ 0.75. For a ring with fixed knot type, weak localization implies the existence of a peculiar characteristic length l^(nu) ~ N^(t nu). In the scaling ~ N^(nu) (nu ~0.58) of the radius of gyration of the whole ring, this length determines a leading power law correction which is much stronger than that found in the case of unrestricted topology. The existence of such correction is confirmed by an analysis of extensive Monte Carlo data for the radius of gyration. The collapsed regime is studied by introducing in the model sufficiently strong attractive interactions for nearest neighbor sites visited by the self-avoiding polygon. In this regime knot length determinations can be based on the entropic competition between two knotted loops separated by a slip link. These measurements enable us to conclude that each knot is delocalized (t ~ 1).Comment: 29 pages, 14 figure

Detection of infliximab, adalimumab, and anti-drug antibodies: Development and validation of new monotest, automated assays on multiparametric instrument

Objective: To convert manual ELISA kits to fully automated immunoassays that quantify serum drug levels and anti-drug antibodies levels of infliximab and adalimumab (CHORUS Promonitor kits). Desing and methods: CHORUS Promonitor INFLIXIMAB, CHORUS Promonitor ADALIMUMAB, CHORUS Promonitor ANTI-INFLIXIMAB, and CHORUS Promonitor ANTI-ADALIMUMAB kits were compared with the corresponding Promonitor kits to determine sensitivity and specificity of the assays. For the automated assays, the entire procedure -from samples dilution to final readouts-was performed by CHORUS TRIO instrument (DIESSE, Italy). Residual human serum samples from clinical laboratory investigations and samples resulting from the addition of specific drugs (IFX or ADL) or anti-drug antibodies (anti-IFX or anti-ADL) were used for the characterization and validation of the tests. Results: CHORUS Promonitor kits showed an excellent agreement (Cohen's coefficient = 1) with the Promonitor kits and were linear within predefined ranges. All assays were accurate and repeatable, as an acceptable variability were observed within runs, between runs, lots, and instruments. No difference in detecting the reference drug or biosimilars emerged. Conclusion: During preclinical development, these kits resulted as sensitive, specific, accurate, and able to quantify either the reference drug or the corresponding biosimilars. All these features support their use in clinical practice for therapeutic drug monitoring of patients with inflammatory diseases under treatment with IFX or ADL

Peculiar scaling of self-avoiding walk contacts

The nearest neighbor contacts between the two halves of an N-site lattice self-avoiding walk offer an unusual example of scaling random geometry: for N going to infinity they are strictly finite in number but their radius of gyration Rc is power law distributed, ~ Rc^{-\tau}, where \tau>1 is a novel exponent characterizing universal behavior. A continuum of diverging lengths scales is associated to the Rc distribution. A possibly super-universal \tau=2 is also expected for the contacts of a self-avoiding or random walk with a confining wall.Comment: 4 pages, 5 Postscript figures, uses psfig.sty; some sentences clarifie

Adsorption-like Collapse of Diblock Copolymers

A linear copolymer made of two reciprocally attracting N-monomer blocks collapses to a compact phase through a novel transition, whose exponents are determined with extensive MC simulations in two and three dimensions. In the former case, an identification with the statistical geometry of suitable percolation paths allows to predict that the number of contacts between the blocks grows like $N^{9/16}$. In the compact phase the blocks are mixed and, in two dimensions, also zipped, in such a way to form a spiral, double chain structure.Comment: 4 pages, 5 Postscript figure