Search results for "Computation"

ChemInform Abstract: “Through-Space” Nuclear Spin-Spin Couplings in Ferrocenyl Polyphosphanes and Diphosphino Cavitands: A New Way of Gathering Struc…

2010

Abstract Nuclear magnetic resonance is an invaluable technique for investigating a variety of important issues ranging from the determination of molecular structure to therapeutic medical imaging. In this respect, the indirect nuclear spin–spin coupling involving common nuclei such as 1 H, 13 C or 31 P provides, via the J constant, conclusive data for compound characterization in solution. This electron-mediated nuclear spin coupling is usually regarded as being transmitted by covalently bonded magnetic atoms. However, several experimental and theoretical studies, first focused on constrained organofluorides, and more recently devoted to phosphane ligands highlighted the existence of very i…

Refined equivalent single layer formulations and finite elements for smart laminates free vibrations

2014

A family of 2D refined equivalent single layer models for multilayered and functionally graded smart magneto-electro-elastic plates is presented. They are based on variable kinematics and quasi-static behavior for the electromagnetic fields. First, the electromagnetic state of the plate is determined by solving the strong form of the electromagnetic governing equations coupled with the corresponding interface continuity conditions and external boundary conditions. The electromagnetic state is then condensed into the plate kinematics, whose governing equations can be written using the generalized principle of virtual displacements. The procedure identifies an effective elastic plate kinemati…

A fast BEM for the analysis of damaged structures with bonded piezoelectric sensors

2010

A fast boundary element method for the analysis of three-dimensional solids with cracks and adhesively bonded piezoelectric patches, used as strain sensors, is presented. The piezoelectric sensors, as well as the adhesive layer, are modeled using a 3D state-space finite element approach. The piezoelectric patch model is formulated taking into account the full electro-mechanical coupling and embodying the suitable boundary conditions and it is eventually expressed in terms of the interface variables, to allow a straightforward coupling with the underlying host structure, which is modeled through a 3D dual boundary element method, for accurate analysis of cracks. The technique is computationa…

HIGH-PRECISION MONTE CARLO DETERMINATION OF α/ν IN THE 3D CLASSICAL HEISENBERG MODEL

1994

To study the role of topological defects in the three-dimensional classical Heisenberg model we have simulated this model on simple cubic lattices of size up to 803, using the single-cluster Monte Carlo update. Analysing the specific-heat data of these simulations, we obtain a very accurate estimate for the ratio of the specific-heat exponent with the correlation-length exponent, α/ν, from a usual finite-size scaling analysis at the critical coupling Kc. Moreover, by fitting the energy at Kc, we reduce the error estimates by another factor of two, and get a value of α/ν, which is comparable in accuracy to best field theoretic estimates.

Force probe simulations using a hybrid scheme with virtual sites.

2017

Hybrid simulations, in which a part of the system is treated with atomistic resolution and the remainder is represented on a coarse-grained level, allow for fast sampling while using the accuracy of atomistic force fields. We apply a hybrid scheme to study the mechanical unfolding and refolding of a molecular complex using force probe molecular dynamics (FPMD) simulations. The degrees of freedom of the solvent molecules are treated in a coarse-grained manner while atomistic resolution is retained for the solute. The coupling between the solvent and the solute is provided using virtual sites. We test two different common coarse-graining procedures, the iterative Boltzmann inversion method an…

Back Cover Picture: Coupling of Azomethine Ylides with Nitrilium Derivatives ofcloso-Decaborate Clusters: A Synthetic and Theoretical Study (ChemPlus…

2012

Measuring Spatiotemporal Dependencies in Bivariate Temporal Random Sets with Applications to Cell Biology

2008

Analyzing spatiotemporal dependencies between different types of events is highly relevant to many biological phenomena (e.g., signaling and trafficking), especially as advances in probes and microscopy have facilitated the imaging of dynamic processes in living cells. For many types of events, the segmented areas can overlap spatially and temporally, forming random clumps. In this paper, we model the binary image sequences of two different event types as a realization of a bivariate temporal random set and propose a nonparametric approach to quantify spatial and spatiotemporal interrelations using the pair correlation, cross-covariance, and the Ripley K functions. Based on these summary st…

Hsp60 Inhibitors and Modulators

2019

In this chapter, we focus on the 60 KDa Heat Shock Protein (Hsp60) and discuss some of its biological, molecular and pathological features. The structural and mechanistic aspect of the Hsp60 folding cycle will be also presented. We further illustrate how Hsp60 may be involved in many diseases and therefore considered as an effective therapeutic or theranostic target. Finally, the state-of-the-art on the development of Hsp60 and bacterial GroEL inhibitors and modulators of their expression will be illustrated. This is discussed in the light of a negative chaperonotherapy, and the consequent development of inhibitors, as well as positive chaperonotherapy, in the event its excessive activity i…

Dynamic architecture and regulatory implications of the miRNA network underlying the response to stress in melon

2019

miRNAs are small RNAs that regulate mRNAs at both transcriptional and posttranscriptional level. In plants, miRNAs are involved in the regulation of different processes including development and stress-response. Elucidating how stress-responsive miRNAs are regulated is key to understand the global response to stress but also to develop efficient biotechnological tools that could help to cope with stress. Here, we describe a computational approach based on sRNA sequencing, transcript quantification and degradome data to analyse the accumulation, function and structural organization of melon miRNAs reactivated under seven biotic and abiotic stress conditions at two and four days post-treatmen…

Experimental and Numerical Validation of a Wind Gust Facility

2013

The study of a vehicle moving through a lateral wind gust has always been a difficult task due to the difficulties in granting the right similitude. The facility proposed by Ryan and Dominy has been one of the best options to carry it out. In this approach, a double wind tunnel is used to send a lateral moving gust on a stationary model. Using this idea as a starting point, the ISAE has built a dedicated test bench for lateral wind studies on transient conditions. Experimental work has been carried out by means of time-resolved PIV, aiming at studying the unsteady interpenetration of the two flows coming from each wind tunnel. Meanwhile, a 3D CFD model based on URANS was set up, faithfully …