Torsional and the electrostatic parameters for molecular mechanics studies of retro-inverso modified peptides have been developed using quantum mechanical calculations. The resulting parameters have been compared with those calculated for conventional peptides. Rotational profiles, which were obtained spanning the corresponding dihedral angle, were corrected by removing the energy contributions...

In this work we will introduce and analyze the Arbitrary Lagrangian Eulerian formulation for a model problem of a scalar advection–diffusion equation defined on a moving domain. Moving from the results illustrated in our previous work [J. Num. Math. 7 (1999) 105], we will consider first and second-order time advancing schemes and analyze how the movement of the domain might affect accuracy and ...

Using Gaussian graphical models as the basis for functional connectivity, we propose new models and test statistics to detect whether subject covariates predict differences in network metrics in a population of subjects. Our approach emphasizes the need to account for errors in estimating subject level networks when conducting inference at the population level. Using simulations, we show that f...

We have performed NMR studies on an aligned, multicrystalline NbSe3 sample at various temperatures. We find conclusive evidence of field-induced Fermi-surface changes at low temperatures, and associate these changes with charge-density-wave (CDW) enhancement mainly localized on the yellow crystallographic site, contrary to expectations, since the low-temperature CDW is mainly localized on the o...

We present the frailtyHL package for fitting semi-parametric frailty models using hlikelihood. This package allows lognormal or gamma frailties for random-effect distribution, and it fits shared or multilevel frailty models for correlated survival data. Functions are provided to format and summarize the frailtyHL results. The estimates of fixed effects and frailty parameters and their standard ...

We investigate the role of disorder for field-driven quantum phase transitions of metallic antiferromagnets. For systems with sufficiently low symmetry, the combination of a uniform external field and non-magnetic impurities leads effectively to a random magnetic field which strongly modifies the behavior close to the critical point. Using perturbative renormalization group, we investigate in w...

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The Choice Between Fixed and Random Effects Models: Some Considerations for Educational Research We discuss fixed and random effects models in the context of educational research and set out the assumptions behind the two approaches. To illustrate the issues, we analyse the determinants of pupil achievement in primary school, using data from the Avon Longitudinal Study of Parents and Children. ...