Insights into the molecular architecture of a peptide nanotube using FTIR and solid-state NMR spectroscopic measurements on an aligned sample

The self-assembly of proteins and peptides into b-sheet-rich amyloid fibers is a process that has gained notoriety because of its association with human diseases and disorders. Spontaneous self-assembly of peptides into nonfibrillar supramolecular structures can also provide a versatile and convenient mechanism for the bottom-up design of biocompatible materials with functional properties favoring a wide range of practical applications.[1] One subset of these fascinating and potentially useful nanoscale constructions are the peptide nanotubes, elongated cylindrical structures with a hollow center bounded by a thin wall of peptide molecules.[2] A formidable challenge in optimizing and harnessing the properties of nanotube assemblies is to gain atomistic insight into their architecture, and to elucidate precisely how the tubular morphology is constructed from the peptide building blocks. Some of these fine details have been elucidated recently with the use of magic-angle-spinning (MAS) solidstate NMR (SSNMR) spectroscopy.[3] MAS SSNMR measurements of chemical shifts and through-space interatomic distances provide constraints on peptide conformation (e.g., b-strands and turns) and quaternary packing. We describe here a new application of a straightforward SSNMR technique which, when combined with FTIR spectroscopy, reports quantitatively on the orientation of the peptide molecules within the nanotube structure, thereby providing an additional structural constraint not accessible to MAS SSNMR.

Evaluation of biospheric components in Earth system models using modern and palaeo-observations: the state-of-the-art

Earth system models (ESMs) are increasing in complexity by incorporating more processes than their predecessors, making them potentially important tools for studying the evolution of climate and associated biogeochemical cycles. However, their coupled behaviour has only recently been examined in any detail, and has yielded a very wide range of outcomes. For example, coupled climate–carbon cycle models that represent land-use change simulate total land carbon stores at 2100 that vary by as much as 600 Pg C, given the same emissions scenario. This large uncertainty is associated with differences in how key processes are simulated in different models, and illustrates the necessity of determining which models are most realistic using rigorous methods of model evaluation. Here we assess the state-of-the-art in evaluation of ESMs, with a particular emphasis on the simulation of the carbon cycle and associated biospheric processes. We examine some of the new advances and remaining uncertainties relating to (i) modern and palaeodata and (ii) metrics for evaluation. We note that the practice of averaging results from many models is unreliable and no substitute for proper evaluation of individual models. We discuss a range of strategies, such as the inclusion of pre-calibration, combined process- and system-level evaluation, and the use of emergent constraints, that can contribute to the development of more robust evaluation schemes. An increasingly data-rich environment offers more opportunities for model evaluation, but also presents a challenge. Improved knowledge of data uncertainties is still necessary to move the field of ESM evaluation away from a "beauty contest" towards the development of useful constraints on model outcomes.

Transition redshift: new kinematic constraints from supernovae

The transition redshift (deceleration/acceleration) is discussed by expanding the deceleration parameter to first order around its present value. A detailed study is carried out by considering two different parametrizations, q = q(0) + q(1)z and q = q(0) + q(1)z(1 + z)(-1), and the associated free parameters (q(0), q(1)) are constrained by three different supernovae (SNe) samples. A previous analysis by Riess et al. using the first expansion is slightly improved and confirmed in light of their recent data (Gold07 sample). However, by fitting the model with the Supernova Legacy Survey (SNLS) type Ia sample, we find that the best fit to the redshift transition is z(t) = 0.61, instead of z(t) = 0.46 as derived by the High-z Supernovae Search (HZSNS) team. This result based in the SNLS sample is also in good agreement with the sample of Davis et al., z(t) = 0.60(-0.11)(+0.28) (1 sigma). Such results are in line with some independent analyses and accommodate more easily the concordance flat model (Lambda CDM). For both parametrizations, the three SNe Ia samples considered favour recent acceleration and past deceleration with a high degree of statistical confidence level. All the kinematic results presented here depend neither on the validity of general relativity nor on the matter-energy contents of the Universe.

Bayesian analysis and constraints on kinematic models from union SNIa

The kinematic expansion history of the universe is investigated by using the 307 supernovae type Ia from the Union Compilation set. Three simple model parameterizations for the deceleration parameter ( constant, linear and abrupt transition) and two different models that are explicitly parametrized by the cosmic jerk parameter ( constant and variable) are considered. Likelihood and Bayesian analyses are employed to find best fit parameters and compare models among themselves and with the flat Lambda CDM model. Analytical expressions and estimates for the deceleration and cosmic jerk parameters today (q(0) and j(0)) and for the transition redshift (z(t)) between a past phase of cosmic deceleration to a current phase of acceleration are given. All models characterize an accelerated expansion for the universe today and largely indicate that it was decelerating in the past, having a transition redshift around 0.5. The cosmic jerk is not strongly constrained by the present supernovae data. For the most realistic kinematic models the 1 sigma confidence limits imply the following ranges of values: q(0) is an element of [-0.96, -0.46], j(0) is an element of [-3.2,-0.3] and z(t) is an element of [0.36, 0.84], which are compatible with the Lambda CDM predictions, q(0) = -0.57 +/- 0.04, j(0) = -1 and z(t) = 0.71 +/- 0.08. We find that even very simple kinematic models are equally good to describe the data compared to the concordance Lambda CDM model, and that the current observations are not powerful enough to discriminate among all of them.

Observational constraints on the dark energy and dark matter mutual coupling

We examine different phenomenological interaction models for Dark Energy and Dark Matter by performing statistical joint analysis with observational data arising from the 182 Gold type la supernova samples, the shift parameter of the Cosmic Microwave Background given by the three-year Wilkinson Microwave Anisotropy Probe observations, the baryon acoustic oscillation measurement from the Sloan Digital Sky Survey and age estimates of 35 galaxies. Including the time-dependent observable, we add sensitivity of measurement and give complementary results for the fitting. The compatibility among three different data sets seem to imply that the coupling between dark energy and dark matter is a small positive value, which satisfies the requirement to solve the coincidence problem and the second law of thermodynamics, being compatible with previous estimates. (c) 2008 Elsevier B.V. All rights reserved.

Observational constraints on holographic tachyonic dark energy in interaction with dark matter

We discuss an interacting tachyonic dark energy model in the context of the holographic principle. The potential of the holographic tachyon field in interaction with dark matter is constructed. The model results are compared with CMB shift parameter, baryonic acoustic oscilations, lookback time and the Constitution supernovae sample. The coupling constant of the model is compatible with zero, but dark energy is not given by a cosmological constant.

Electroweak precision constraints on the Lee-Wick standard model

We perform an analysis of the electroweak precision observables in the Lee-Wick Standard Model. The most stringent restrictions come from the S and T parameters that receive important tree level and one loop contributions. In general the model predicts a large positive S and a negative T. To reproduce the electroweak data, if all the Lee-Wick masses are of the same order, the Lee-Wick scale is of order 5 TeV. We show that it is possible to find some regions in the parameter space with a fermionic state as light as 2.4-3.5 TeV, at the price of rising all the other masses to be larger than 5-8 TeV. To obtain a light Higgs with such heavy resonances a fine-tuning of order a few per cent, at least, is needed. We also propose a simple extension of the model including a fourth generation of Standard Model fermions with their Lee-Wick partners. We show that in this case it is possible to pass the electroweak constraints with Lee-Wick fermionic masses of order 0.4-1.5 TeV and Lee-Wick gauge masses of order 3 TeV.

A Gradient-Type Method For Real-Time State Estimation Of Water Distribution Networks

Drinking water distribution networks risk exposure to malicious or accidental contamination. Several levels of responses are conceivable. One of them consists to install a sensor network to monitor the system on real time. Once a contamination has been detected, this is also important to take appropriate counter-measures. In the SMaRT-OnlineWDN project, this relies on modeling to predict both hydraulics and water quality. An online model use makes identification of the contaminant source and simulation of the contaminated area possible. The objective of this paper is to present SMaRT-OnlineWDN experience and research results for hydraulic state estimation with sampling frequency of few minutes. A least squares problem with bound constraints is formulated to adjust demand class coefficient to best fit the observed values at a given time. The criterion is a Huber function to limit the influence of outliers. A Tikhonov regularization is introduced for consideration of prior information on the parameter vector. Then the Levenberg-Marquardt algorithm is applied that use derivative information for limiting the number of iterations. Confidence intervals for the state prediction are also given. The results are presented and discussed on real networks in France and Germany.

Construction of facilities under asymmetric information: do constitutional constraints matter?

This paper studies construction of facilities in a federal state under asymmetric information. A country consists of two regions, each ruled by a local authority. The federal government plans to construct a facility in one of the regions. The facility generates a local value in the host region and has spillover effects in the other region. The federal government does not observe the local value because it is the local authority's private information. 80 the federal governrnent designs an incentive-compatible mechanism, specifying if the facility should be constructed and a balanced scheme of interregional transfers to finance its cost. The federal governrnent is constitutionally constrained to respect a given leveI of each region's welfare. We show that depending upon the facility's local value and the spillover effect, the governrnent faces different incentive problems. Moreover, their existence depends crucially on how stringent constitutional constraints are. Therefore, the optimal mechanism will also depend upon these three features of the model.

Does liquidity constraints matter for Ricardian equivalence?

The paper analysis a general equilibrium model with two periods, several households and a government that has to finance some expenditures in the first period. Households may have some private information either about their type (adverse selection) or about some action levei chosen in the first period that affects the probability of certain states of nature in the second period (moral hazard). Trade of financiai assets are intermediated by a finite collection of banks. Banks objective functions are determined in equilibrium by shareholders. Due to private information it may be optimal for the banks to introduce constraints in the set of available portfolios for each household as wellas household specific asset prices. In particular, households may face distinct interest rates for holding the risk-free asset. The government finances its expenditures either by taxing households in the first period or by issuing bonds in the first period and taxing households in the second period. Taxes may be state-dependent. Suppose government policies are neutml: i) government policies do not affect the distribution of wealth across households; and ii) if the government decides to tax a household in the second period there is a portfolio available for the banks that generates the Mme payoff in each state of nature as the household taxes. Tben, Ricardian equivalence holds if and only if an appropriate boundary condition is satisfied. Moreover, at every free-entry equilibrium the boundary condition is satisfied and thus Ricardian equivalence holds. These results do not require any particular assumption on the banks' objective function. In particular, we do not assume banks to be risk neutral.

Firm financial constraints and the impact of monetary policy: evidence from financial conglomerates

Building on recent evidence on the functioning of internal capital markets in financial conglomerates, this paper conducts a novel test of the balance sheet channel of monetary policy. It does so by comparing monetary policy responses of small banks that are affiliated with the same bank holding company, and this arguably face similar constraints in accessing internal/external sources of funds, but that operate in different geographical regions, and thus face different pools of borrowers. Because these subsidiaries typically concentrate their lending with small local businesses, we can use cross-sectional differences in state-level economic indicators at the time of changes of monetary policy to study whether or not the strength of borrowers' balance sheets influences the response of bank lending. We find evidence that the negative response of bank loan growth to a monetary contraction is significantly stronger when borrowers have 'weak balance sheets. Our evidence suggests that the monetary authority should consider the amplification effects that financial constraints play following changes in basic interest rates and the role of financial conglomerates in the transmission of monetary policy.

Graphical constraints: a graphical user interface for constraint problems

A constraint satisfaction problem is a classical artificial intelligence paradigm characterized by a set of variables (each variable with an associated domain of possible values), and a set of constraints that specify relations among subsets of these variables. Solutions are assignments of values to all variables that satisfy all the constraints. Many real world problems may be modelled by means of constraints. The range of problems that can use this representation is very diverse and embraces areas like resource allocation, scheduling, timetabling or vehicle routing. Constraint programming is a form of declarative programming in the sense that instead of specifying a sequence of steps to execute, it relies on properties of the solutions to be found, which are explicitly defined by constraints. The idea of constraint programming is to solve problems by stating constraints which must be satisfied by the solutions. Constraint programming is based on specialized constraint solvers that take advantage of constraints to search for solutions. The success and popularity of complex problem solving tools can be greatly enhanced by the availability of friendly user interfaces. User interfaces cover two fundamental areas: receiving information from the user and communicating it to the system; and getting information from the system and deliver it to the user. Despite its potential impact, adequate user interfaces are uncommon in constraint programming in general. The main goal of this project is to develop a graphical user interface that allows to, intuitively, represent constraint satisfaction problems. The idea is to visually represent the variables of the problem, their domains and the problem constraints and enable the user to interact with an adequate constraint solver to process the constraints and compute the solutions. Moreover, the graphical interface should be capable of configure the solver’s parameters and present solutions in an appealing interactive way. As a proof of concept, the developed application – GraphicalConstraints – focus on continuous constraint programming, which deals with real valued variables and numerical constraints (equations and inequalities). RealPaver, a state-of-the-art solver in continuous domains, was used in the application. The graphical interface supports all stages of constraint processing, from the design of the constraint network to the presentation of the end feasible space solutions as 2D or 3D boxes.

Robust State-Derivative Feedback LMI-Based Designs for Linear Descriptor Systems

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Observer-based state-feedback versus H-infinity output feedback control solved by LMI approach for applications in smart structures

This paper aims with the use of linear matrix inequalities approach (LMIs) for application in active vibration control problems in smart strutures. A robust controller for active damping in a panel was designed with piezoelectrical actuators in optimal locations for illustration of the main proposal. It was considered, in the simulations of the closed-loop, a model identified by eigensystem realization algorithm (ERA) and reduced by modal decomposition. We tested two differents techniques to solve the problem. The first one uses LMI approach by state-feedback based in an observer design, considering several simultaneous constraints as: a decay rate, limited input on the actuators, bounded output peak (output energy) and robustness to parametic uncertainties. The results demonstrated the vibration attenuation in the structure by controlling only the first modes and the increased damping in the bandwidth of interest. However, it is possible to occur spillover effects, because the design has not been done considering the dynamic uncertainties related with high frequencies modes. In this sense, the second technique uses the classical H. output feedback control, also solved by LMI approach, considering robustness to residual dynamic to overcome the problem found in the first test. The results are compared and discussed. The responses shown the robust performance of the system and the good reduction of the vibration level, without increase mass.

Cosmic microwave background and large-scale structure constraints on a simple quintessential inflation model

We derive constraints on a simple quintessential inflation model, based on a spontaneously broken Phi(4) theory, imposed by the Wilkinson Microwave Anisotropy Probe three-year data (WMAP3) and by galaxy clustering results from the Sloan Digital Sky Survey (SDSS). We find that the scale of symmetry breaking must be larger than about 3 Planck masses in order for inflation to generate acceptable values of the scalar spectral index and of the tensor-to-scalar ratio. We also show that the resulting quintessence equation of state can evolve rapidly at recent times and hence can potentially be distinguished from a simple cosmological constant in this parameter regime.