Properties of low-dimensional collective variables in the molecular dynamics of biopolymers

The description of the dynamics of a complex, high-dimensional system in terms of a low-dimensional set of collective variables Y can be fruitful if the low dimensional representation satisfies a Langevin equation with drift and diffusion coefficients which depend only on Y. We present a computational scheme to evaluate whether a given collective variable provides a faithful low-dimensional representation of the dynamics of a high-dimensional system. The scheme is based on the framework of finite-difference Langevin-equation, similar to that used for molecular-dynamics simulations. This allows one to calculate the drift and diffusion coefficients in any point of the full-dimensional system. The width of the distribution of drift and diffusion coefficients in an ensemble of microscopic points at the same value of Y indicates to which extent the dynamics of Y is described by a simple Langevin equation. Using a simple protein model we show that collective variables often used to describe biopolymers display a non-negligible width both in the drift and in the diffusion coefficients. We also show that the associated effective force is compatible with the equilibrium free--energy calculated from a microscopic sampling, but results in markedly different dynamical properties

New Synthetic Endocannabinoid as Anti-Inflammaging Cosmetic Active: an In Vitro Study on a Reconstructed Skin Model

Endocannabinoids have been recently appointed as interesting cosmetic actives in regulating inflammaging, a state of chronic low-grade inflammation, known for being involved in many senescence\u2019s manifestations, included skin aging. The aim of this study was to assess the anti-inflammaging activity of a new synthetic endocannabinoid, Isopalmide\uae, on a reconstructed skin model, on which inflammaging has been reproduced through UVA radiation and light mechanical stress. We tested Isopalmide\uae both as a single active and conveyed in a cosmetic product, in comparison with Anandamide, a well-known natural endocannabinoid with anti-inflammatory action. The anti-inflammaging activity of topically applied products has been assessed, after 6 hours of treatment post-irradiation, through the transcriptional modification of genes involved in the NF-\u3baB pathway and the epigenetic pathway targeting miRs as potential biomarkers of inflammaging: miR-21, miR-126 and miR-146a. The results confirmed the anti-inflammatory action of Anandamide which inhibits NF-\u3baB, while Isopalmide\uae showed its anti-inflammaging activity through the establishment of an inflammatory/anti-inflammatory balance by maintaining NF-\u3baB inactive in the cytoplasm and active in the nucleus. The anti-inflammaging activity was shown also by the cosmetic product containing Isopalmide

A Theoretical Prediction of the Bs-Meson Lifetime Difference

We present the results of a quenched lattice calculation of the operator matrix elements relevant for predicting the Bs width difference. Our main result is (\Delta\Gamma_Bs/\Gamma_Bs)= (4.7 +/- 1.5 +/- 1.6) 10^(-2), obtained from the ratio of matrix elements, R(m_b)=/<\bar B_s^0|Q_L|B_s^0>=-0.93(3)^(+0.00)_(-0.01). R(m_b) was evaluated from the two relevant B-parameters, B_S^{MSbar}(m_b)=0.86(2)^(+0.02)_(-0.03) and B_Bs^{MSbar}(m_b) = 0.91(3)^(+0.00)_(-0.06), which we computed in our simulation.Comment: 21 pages, 7 PostScript figure

Dissociation Energies of the Ga2, In2, and GaIn Molecules

The group III metal dimers Ga2 and In2 and the newly identified intermetallic molecule GaIn were investigated in a Knudsen cell-mass spectrometric study of the vapors over gallium–indium alloys. From the all-gas equilibria analyzed by the second-law and third-law methods the following dissociation energies were derived; D00 (Ga2)=110.8±4.9 kJ mol−1, D00 (In2)=74.4±5.7 kJ mol−1, D00 (GaIn)=90.7±3.7 kJ mol−1. The value here measured for the dissociation energy of In2 is discussed and compared with a previous experimental determination and with the results of more recent theoretical investigations

Perturbative and non-perturbative renormalization results of the Chromomagnetic Operator on the Lattice

The Chromomagnetic operator (CMO) mixes with a large number of operators under renormalization. We identify which operators can mix with the CMO, at the quantum level. Even in dimensional regularization (DR), which has the simplest mixing pattern, the CMO mixes with a total of 9 other operators, forming a basis of dimension-five, Lorentz scalar operators with the same flavor content as the CMO. Among them, there are also gauge noninvariant operators; these are BRST invariant and vanish by the equations of motion, as required by renormalization theory. On the other hand using a lattice regularization further operators with $d \leq 5$ will mix; choosing the lattice action in a manner as to preserve certain discrete symmetries, a minimul set of 3 additional operators (all with $d<5$) will appear. In order to compute all relevant mixing coefficients, we calculate the quark-antiquark (2-pt) and the quark-antiquark-gluon (3-pt) Green's functions of the CMO at nonzero quark masses. These calculations were performed in the continuum (dimensional regularization) and on the lattice using the maximally twisted mass fermion action and the Symanzik improved gluon action. In parallel, non-perturbative measurements of the $K-\pi$ matrix element are being performed in simulations with 4 dynamical ($N_f = 2+1+1$) twisted mass fermions and the Iwasaki improved gluon action.Comment: 7 pages, 1 figure, 3 tables, LATTICE2014 proceeding

Mass Spectrometric and Computational Study of SnPb in the Gas Phase

The SnPb molecule has been identified in a Knudsen effusion mass spectrometry experiment. The direct dissociation reaction and two isomolecular exchange reactions involving the Sn(2) and Pb(2) molecules have been studied, in the 1426-1705 K range of temperatures, using both second and third law procedures. The D(degree)0(SnPb,g) has been derived, for the first time, as (122.6+/-4.0) kJ mol(-1). Density functional and ab initio calculations up to the coupled clusters level of theory were also performed. In addition, the anion dissociation energy D(degree)0(SnPb(-),g) of (179.2+/-4.2) kJ mol(-1) was determined using the D(degree)0(SnPb,g) mass spectrometric value derived in this investigation and literature data

The chromomagnetic operator on the lattice

We study matrix elements of the "chromomagnetic" operator on the lattice. This operator is contained in the strangeness-changing effective Hamiltonian which describes electroweak effects in the Standard Model and beyond. Having dimension 5, the chromomagnetic operator is characterized by a rich pattern of mixing with other operators of equal and lower dimensionality, including also non gauge invariant quantities; it is thus quite a challenge to extract from lattice simulations a clear signal for the hadronic matrix elements of this operator. We compute all relevant mixing coefficients to one loop in lattice perturbation theory; this necessitates calculating both 2-point (quark-antiquark) and 3-point (gluon-quark-antiquark) Green's functions at nonzero quark masses. We use the twisted mass lattice formulation, with Symanzik improved gluon action. For a comprehensive presentation of our results, along with detailed explanations and a more complete list of references, we refer to our forthcoming publication [1].Comment: 7 pages, 1 figure. Talk presented at the 31st International Symposium on Lattice Field Theory (Lattice 2013), 29 July - 3 August 2013, Mainz, German