Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Inverse identification of constitutive parameters from heat source fields: A local approach applied to hyperelasticity

In this paper, a new inverse identification method of constitutive parameters is developed from full kinematic and thermal field measurements. It consists in reconstructing the heat source field from two different approaches by using the heat diffusion equation. The first one requires the temperature field measurement and the value of the thermophysical parameters. The second one is based on the kinematic field measurement and the choice of a thermo-hyperelastic model that contains the parameters to be identified. The identification is carried out at the local scale, ie, at any point of the heat source field, without using the boundary conditions. In the present work, the method is applied to the challenging case of hyperelasticity from a heterogeneous test. Due to large deformations undergone by the rubber specimen tested, a motion compensation technique is developed to plot the kinematic and the thermal fields at the same points before reconstructing the heterogeneous heat source field. In the present case, the constitutive parameter of the Neo-Hookean model has been identified, and its distribution has been characterized with respect to the strain state at the surface of a cross-shaped specimen.     

Sinusoidal disturbance rejection in chaotic planar oscillators

The main goal of this paper is to design a compensator able to restore the nominal behavior of a planar system, which is rendered chaotic by an unmeasurable sinusoidal disturbance input. To reach such a goal, some instruments, taken from algebraic geometry, are used to estimate the unmeasurable disturbance from the time derivatives of the output of the system and of the control input. Copyright © 2015 John Wiley & Sons, Ltd.     

Impact of the anode operating conditions on the liquid water distribution in the cathode gas diffusion layer

Previous experimental results indicate that the humidification conditions at the anode have an impact on the liquid water distribution in the cathode gas diffusion layer. Numerical simulations are developed to reproduce and analyze this effect. Results consistent with the experimental results are first obtained by playing with the partition coefficients of an advanced pore network model computing the liquid water formation and transfer in the cathode gas diffusion layer (GDL) for a large range of operating conditions. Then, a model for the full anode – cathode assembly is developed by combining the pore network model of the cathode GDL and a 1D model describing the heat and water transfer in the various components of the anode-cathode assembly. This enables one to generalize the dry – wet regime diagram introduced in a previous work by incorporating the effect of the humidity condition at the anode.     

Carbon supported bimetallic Ru‐Co catalysts for H2 production through NaBH4 and NH3BH3 hydrolysis

This work investigates the effect of the addition of small amounts of Ru (0.5‐1 wt%) to carbon supported Co (10 wt%) catalysts towards both NaBH₄ and NH₃BH₃ hydrolysis for H₂ production. In the sodium borohydride hydrolysis, the activity of Ru‐Co/carbon catalysts was sensibly higher than the sum of the activities of corresponding monometallic samples, whereas for the ammonia borane hydrolysis, the positive effect of Ru‐Co systems with regard to catalytic activity was less evident. The performances of Ru‐Co bimetallic catalysts correlated with the occurrence of an interaction between Ru and Co species resulting in the formation of smaller ruthenium and cobalt oxide particles with a more homogeneous dispersion on the carbon support. It was proposed that Ru^°, formed during the reduction step of the Ru‐Co catalysts, favors the H₂ activation, thus enhancing the reduction degree of the cobalt precursor and the number of Co nucleation centers. A subsequent reduction of cobalt and ruthenium species also occurs in the hydride reaction medium, and therefore the state of the catalyst before the catalytic experiment determines the state of the active phase formed in situ. The different relative reactivity of the Ru and Co active species towards the two investigated reactions accounted for the different behavior towards NaBH₄ and NH₃BH₃ hydrolysis.     

Automatic fog detection and estimation of visibility distance through use of an onboard camera

In this paper, we will present a technique for measuring visibility distances under foggy weather conditions using a camera mounted onboard a moving vehicle. Our research has focused in particular on the problem of detecting daytime fog and estimating visibility distances; thanks to these efforts, an original method has been developed, tested and patented. The approach consists of dynamically implementing Koschmieder's law. Our method enables computing the meteorological visibility distance, a measure defined by the International Commission on Illumination (CIE) as the distance beyond which a black object of an appropriate dimension is perceived with a contrast of less than 5%. Our proposed solution is an original one, featuring the advantage of utilizing a single camera and necessitating the presence of just the road and sky in the scene. As opposed to other methods that require the explicit extraction of the road, this method offers fewer constraints by virtue of being applicable with no more than the extraction of a homogeneous surface containing a portion of the road and sky within the image. This image preprocessing also serves to identify the level of compatibility of the processed image with the set of Koschmieder's model hypotheses. Nicolas Hautiére graduated from the École Nationale des Travaux Publics de l'État, France (2002). He received his M.S. and Ph.D. degree in computer vision, respectively, in 2002 and 2005 from Saint-Étienne University (France). From 2002, he is a researcher in the Laboratoire Central des Ponts et Chaussées (LCPC), Paris, France. His research interests include trafic engineering, computer vision, and pattern recognition. Jean-Philippe Tarel graduated from the École Nationale des Ponts et Chaussées, Paris, France (1991). He received his Ph.D. degree in Applied Mathematics from Paris IX-Dauphine University in 1996 and he was with the Institut National de Recherche en Informatique et Automatique (INRIA) from 1991 to 1996. From 1997 to 1998, he was a research associate at Brown University, USA. From 1999, he is a researcher in the Laboratoire Central des Ponts et Chaussées (LCPC), Paris, France, and from 2001 to 2003 in the INRIA. His research interests include computer vision, pattern recognition, and shape modeling. Jean Lavenant graduated from the École Nationale des Travaux Publics de l'État, Lyon, France (2001). He received the M.S. degree in Computer Vision from Jean Monnet university of Saint-Étienne in 2001. In 2001, he was a researcher in the Laboratoire Central des Ponts et Chaussées (LCPC). In 2002, he was a system engineer in Chicago (USA). He is currently an engineer for the french ministry of transports. Didier Aubert received the M.S. and Ph.D. degree, respectively, in 1985 and 1989 from the National Polytechnical Institut of Grenoble (INPG). From 1989--1990, he worked as a research scientist on the development of an automatic road following system for the NAVLAB at Carnegie Mellon University. From 1990–1994, he worked in the research department of a private company (ITMI). During this period he was the project leader of several projects dealing with computer vision. He is currently a researcher at INRETS since 1995 and works on Road traffic measurements, crowd monitoring, automated highway systems, and driving assistance systems for vehicles. He is an image processing expert for several companies, teaches at Universities (Paris VI, Paris XI, ENPC, ENST) and is at the editorial board of RTS (Research - Transport - Safety).     

35S]Guanosine-5''-O-(3-thio)triphosphate binding as a measure of efficacy at human recombinant dopamine D4.4 receptors: actions of antiparkinsonian and antipsychotic agents

Great progress has been made in the last 10 years in the understanding of the various types of viral hepatitis, and new viruses, concepts, therapies, preventive measures, and control strategies have been recognized. Even more agents, vaccines, and drugs will be discovered or developed in the future, and pediatricians increasingly will be expected to provide guidance to patients and to the community on the importance and use of these new tools.     

Behavioural effects induced by nitrous oxide in rats performing a vigilance task

Nitrous oxide (N2O) effects were evaluated, as a behavioural model of inert gas narcosis, in rats performing a vigilance task in which they were required to respond to a slight luminous increment of the house-light. A dose-related decrease of correct responses was produced by the tested range of concentrations of N2O (from 30 to 70% N2O), with a parallel increase of anticipatory responses up to 60% N2O and a dramatic increase of omissions at 70% N2O. The influence of preparatory period duration on hits delays suggested a 'conditional probability effect' conserved under N2O. Pretreatment of animals with flumazenil (a central benzodiazepine receptor antagonist) did not improve performance under 40% N2O. Naltrexone, an opiate receptor antagonist, however, increased the N2O-induced deficits. These results suggest that benzodiazepine receptors are not involved in N2O-induced impairments in this attentional task, but opiate mechanisms may be implicated.