A mathematical formalization of the parallel replica dynamics

The purpose of this article is to lay the mathematical foundations of a well known numerical approach in computational statistical physics and molecular dynamics, namely the parallel replica dynamics introduced by A.F. Voter. The aim of the approach is to efficiently generate a coarse-grained evolution (in terms of state-to-state dynamics) of a given stochastic process. The approach formally consists in concurrently considering several realizations of the stochastic process, and tracking among the realizations that which, the soonest, undergoes an important transition. Using specific properties of the dynamics generated, a computational speed-up is obtained. In the best cases, this speed-up approaches the number of realizations considered. By drawing connections with the theory of Markov processes and, in particular, exploiting the notion of quasi-stationary distribution, we provide a mathematical setting appropriate for assessing theoretically the performance of the approach, and possibly improving it

A multiple replica approach to simulate reactive trajectories

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the replicas which have reached the highest values along a chosen one-dimensional reaction coordinate. This reaction coordinate does not need to precisely describe all the metastabilities of the system for the method to give reliable results. An extension of the algorithm to compute transition times from one metastable state to another one is also presented. We demonstrate the interest of the method on two simple cases: a one-dimensional two-well potential and a two-dimensional potential exhibiting two channels to pass from one metastable state to another one

Tests immunochromatographiques : faux positifs à la méthadone et à la phencyclidine en relation avec une intoxication par tramadol et dextropropoxyphène

Date du colloque&nbsp;: 10/2009</p

Extended skyrmion lattice scattering and long-time memory in the chiral magnet Fe1−x_{1-x}Cox_xSi

Small angle neutron scattering measurements on a bulk single crystal of the doped chiral magnet Fe$_{1-x}$Co$_x$Si with $x$=0.3 reveal a pronounced effect of the magnetic history and cooling rates on the magnetic phase diagram. The extracted phase diagrams are qualitatively different for zero and field cooling and reveal a metastable skyrmion lattice phase outside the A-phase for the latter case. These thermodynamically metastable skyrmion lattice correlations coexist with the conical phase and can be enhanced by increasing the cooling rate. They appear in a wide region of the phase diagram at temperatures below the $A$-phase but also at fields considerably smaller or higher than the fields required to stabilize the A-phase

Universality of the helimagnetic transition in cubic chiral magnets: Small angle neutron scattering and neutron spin echo spectroscopy studies of Fe1−x_{1-x}Cox_xSi

We present a comprehensive Small Angle Neutron Scattering (SANS) and Neutron Spin Echo Spectroscopy (NSE) study of the structural and dynamical aspects of the helimagnetic transition in Fe$_{1-x}$Co$_x$Si with $x$ = 0.30. In contrast to the sharp transition observed in the archetype chiral magnet MnSi, the transition in Fe$_{1-x}$Co$_x$Si is gradual and long-range helimagnetic ordering coexists with short-range correlations over a wide temperature range. The dynamics are more complex than in MnSi and involve long relaxation times with a stretched exponential relaxation which persists even under magnetic field. These results in conjunction with an analysis of the hierarchy of the relevant length scales show that the helimagnetic transition in Fe$_{1-x}$Co$_x$Si differs substantially from the transition in MnSi and question the validity of a universal approach to the helimagnetic transition in chiral magnets

Effective dynamics using conditional expectations

The question of coarse-graining is ubiquitous in molecular dynamics. In this article, we are interested in deriving effective properties for the dynamics of a coarse-grained variable $\xi(x)$, where $x$ describes the configuration of the system in a high-dimensional space $\R^n$, and $\xi$ is a smooth function with value in $\R$ (typically a reaction coordinate). It is well known that, given a Boltzmann-Gibbs distribution on $x \in \R^n$, the equilibrium properties on $\xi(x)$ are completely determined by the free energy. On the other hand, the question of the effective dynamics on $\xi(x)$ is much more difficult to address. Starting from an overdamped Langevin equation on $x \in \R^n$, we propose an effective dynamics for $\xi(x) \in \R$ using conditional expectations. Using entropy methods, we give sufficient conditions for the time marginals of the effective dynamics to be close to the original ones. We check numerically on some toy examples that these sufficient conditions yield an effective dynamics which accurately reproduces the residence times in the potential energy wells. We also discuss the accuracy of the effective dynamics in a pathwise sense, and the relevance of the free energy to build a coarse-grained dynamics

Intoxications aiguës par le pentobarbital: un vieux produit toujours d&#039;actualité

National audienc

Overexpression of a Medicago truncatula stress-associated protein gene (MtSAP1) leads to nitric oxide accumulation and confers osmotic and salt stress tolerance in transgenic tobacco

The impact of Medicago truncatula stress-associated protein gene (MtSAP1) overexpression has been investigated in Nicotiana tabacum transgenic seedlings. Under optimal conditions, transgenic lines overexpressing MtSAP1 revealed better plant development and higher chlorophyll content as compared to wild type seedlings. Interestingly, transgenic lines showed a stronger accumulation of nitric oxide (NO), a signaling molecule involved in growth and development processes. This NO production seemed to be partially nitrate reductase dependent. Due to the fact that NO has been also reported to play a role in tolerance acquisition of plants to abiotic stresses, the responses of MtSAP1 overexpressors to osmotic and salt stress have been studied. Compared to the wild type, transgenic lines were less affected in their growth and development. Moreover, NO content in MtSAP1 overexpressors was always higher than that detected in wild seedlings under stress conditions. It seems that this better tolerance induced by MtSAP1 overexpression could be associated with this higher NO production that would enable seedlings to reach a high protection level to prepare them to cope with abiotic stresses

Zinc deficiency: a frequent and underestimated complication after bariatric surgery

BACKGROUND: Although zinc deficiency is common after bariatric surgery, its incidence is underestimated. The objective was to monitor zinc and nutritional status before and 6, 12 and 24 months (M6, M12 and M24) after gastric bypass (Roux-en-Y gastric bypass), sleeve gastrectomy and biliopancreatic diversion with duodenal switch (DS) in patients receiving systematised nutritional care. METHODS: Data for 324 morbidly obese patients (mean body mass index 46.2 ± 7.3 kg/m(2)) were reviewed retrospectively. The follow-up period was 6 months for 272 patients, 12 months for 175, and 24 months for 70. Anthropometric, dietary and serum albumin, prealbumin, zinc, iron and transferrin saturation measures were determined at each timepoint. RESULTS: Nine percent of patients had zinc deficiency pre-operatively. Zinc deficiency was present in 42.5% of the population at M12 and then remained stable. Zinc deficiency was significantly more frequent after DS, with a prevalence of 91.7% at M12. Between M0 and M6, variation in plasma prealbumin, surgery type and zinc supplementation explained 27.2% of the variance in plasma zinc concentration. Surgery type explained 22.1% of this variance between M0 and M24. Mean supplemental zinc intake was low (22 mg/day). The percentage of patients taking zinc supplementation at M6, M12 and M24 was 8.9%, 20.6% and 29%, respectively. CONCLUSIONS: Reduced protein intake, impaired zinc absorption and worsening compensatory mechanisms contribute to zinc deficiency. The mechanisms involved differ according to the type of surgery and time since surgery. Zinc supplementation is necessary early after bariatric surgery, but this requirement is often underestimated or is inadequate