Molecular modelling of dendrimers for nanoscale applications

Dendrimers are well defined, highly branched macromolecules that radiate from a central core and are synthesized through a stepwise, repetitive reaction sequence that guarantees complete shells for each generation, leading to polymers that are monodisperse. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Recent results suggest that dendritic polymers may provide the key to developing a reliable and economical fabrication and manufacturing route to functional nanoscale materials that would have unique properties (electronic, optical, opto-electronic, magnetic, chemical, or biological). In turn, these could be used in designing new nanoscale devices. In this paper, we determine the 3D molecular structure of various dendrimers with continuous configurational Boltzmann biased direct Monte Carlo method and study their energetic and structural properties using molecular dynamics after annealing these molecular representations

A Bramble-Pasciak-like method with applications in optimization

Saddle-point systems arise in many applications areas, in fact in any situation where an extremum principle arises with constraints. The Stokes problem describing slow viscous flow of an incompressible fluid is a classic example coming from partial differential equations and in the area of Optimization such problems are ubiquitous.\ud In this manuscript we show how new approaches for the solution of saddle-point systems arising in Optimization can be derived from the Bramble-Pasciak Conjugate Gradient approach widely used in PDEs and more recent generalizations thereof. In particular we derive a class of new solution methods based on the use of Preconditioned Conjugate Gradients in non-standard inner products and demonstrate how these can be understood through more standard machinery. We show connections to Constraint Preconditioning and give the results of numerical computations on a number of standard Optimization test examples

Persistent currents in normal metal rings

The authors have measured the magnetic response of 33 individual cold mesoscopic gold rings, one ring at a time. The response of some sufficiently small rings has a component that is periodic in the flux through the ring and is attributed to a persistent current. Its period is close to h/e, and its sign and amplitude vary between rings. The amplitude distribution agrees well with predictions for the typical h/e current in diffusive rings. The temperature dependence of the amplitude, measured for four rings, is also consistent with theory. These results disagree with previous measurements of three individual metal rings that showed a much larger periodic response than expected. The use of a scanning SQUID microscope enabled in situ measurements of the sensor background. A paramagnetic linear susceptibility and a poorly understood anomaly around zero field are attributed to defect spins.Comment: Journal version. 4+ pages, 3 figures. See http://stanford.edu/group/moler/publications.html for the auxiliary document containing additional data and discussion (Ref. 29). Changes w.r.t. v1: Clarified some details in introduction and regarding experimental procedures, shortened abstract, added references and fixed some typo

Cloning and characterisation of multiple ferritin isoforms in the Atlantic salmon (Salmo salar)

Peer reviewedPublisher PD

A Terraced Scanning Superconducting Quantum Interference Device Susceptometer with Sub-Micron Pickup Loops

Superconducting Quantum Interference Devices (SQUIDs) can have excellent spin sensitivity depending on their magnetic flux noise, pick-up loop diameter, and distance from the sample. We report a family of scanning SQUID susceptometers with terraced tips that position the pick-up loops 300 nm from the sample. The 600 nm - 2 um pickup loops, defined by focused ion beam, are integrated into a 12-layer optical lithography process allowing flux-locked feedback, in situ background subtraction and optimized flux noise. These features enable a sensitivity of ~70 electron spins per root Hertz at 4K.Comment: See http://stanford.edu/group/moler/publications.html for an auxiliary document containing additional fabrication details and discussio

Familial aggregation of migraine and depression: Insights from a large Australian twin sample

Free to read\ud \ud Objectives: This research examined the familial aggregation of migraine, depression, and their co-occurrence.\ud \ud Methods: Diagnoses of migraine and depression were determined in a sample of 5,319 Australian twins. Migraine was diagnosed by either self-report, the ID migraine™ Screener, or International Headache Society (IHS) criteria. Depression was defined by fulfilling either major depressive disorder (MDD) or minor depressive disorder (MiDD) based on the Diagnostic and Statistical Manual of Mental Disorders (DSM) criteria. The relative risks (RR) for migraine and depression were estimated in co-twins of twin probands reporting migraine or depression to evaluate their familial aggregation and co-occurrence.\ud \ud Results: An increased RR of both migraine and depression in co-twins of probands with the same trait was observed, with significantly higher estimates within monozygotic (MZ) twin pairs compared to dizygotic (DZ) twin pairs. For cross-trait analysis, the RR for migraine in co-twins of probands reporting depression was 1.36 (95% CI: 1.24–1.48) in MZ pairs and 1.04 (95% CI: 0.95–1.14) in DZ pairs; and the RR for depression in co-twins of probands reporting migraine was 1.26 (95% CI: 1.14–1.38) in MZ pairs and 1.02 (95% CI: 0.94–1.11) in DZ pairs. The RR for strict IHS migraine in co-twins of probands reporting MDD was 2.23 (95% CI: 1.81–2.75) in MZ pairs and 1.55 (95% CI: 1.34–1.79) in DZ pairs; and the RR for MDD in co-twins of probands reporting IHS migraine was 1.35 (95% CI: 1.13–1.62) in MZ pairs and 1.06 (95% CI: 0.93–1.22) in DZ pairs.\ud \ud Conclusions: We observed significant evidence for a genetic contribution to familial aggregation of migraine and depression. Our findings suggest a bi-directional association between migraine and depression, with an increased risk for depression in relatives of probands reporting migraine, and vice versa. However, the observed risk for migraine in relatives of probands reporting depression was considerably higher than the reverse. These results add further support to previous studies suggesting that patients with comorbid migraine and depression are genetically more similar to patients with only depression than patients with only migraine

Shared genetic factors underlie migraine and depression

Free to read\ud \ud Migraine frequently co-occurs with depression. Using a large sample of Australian twin pairs, we aimed to characterize the extent to which shared genetic factors underlie these two disorders. Migraine was classified using three diagnostic measures, including self-reported migraine, the ID migraine screening tool, or migraine without aura (MO) and migraine with aura (MA) based on International Headache Society (IHS) diagnostic criteria. Major depressive disorder (MDD) and minor depressive disorder (MiDD) were classified using the Diagnostic and Statistical Manual of Mental Disorders (DSM) criteria. Univariate and bivariate twin models, with and without sex-limitation, were constructed to estimate the univariate and bivariate variance components and genetic correlation for migraine and depression. The univariate heritability of broad migraine (self-reported, ID migraine, or IHS MO/MA) and broad depression (MiDD or MDD) was estimated at 56% (95% confidence interval [CI]: 53-60%) and 42% (95% CI: 37-46%), respectively. A significant additive genetic correlation (r G = 0.36, 95% CI: 0.29-0.43) and bivariate heritability (h 2 = 5.5%, 95% CI: 3.6-7.8%) was observed between broad migraine and depression using the bivariate Cholesky model. Notably, both the bivariate h 2 (13.3%, 95% CI: 7.0-24.5%) and r G (0.51, 95% CI: 0.37-0.69) estimates significantly increased when analyzing the more narrow clinically accepted diagnoses of IHS MO/MA and MDD. Our results indicate that for both broad and narrow definitions, the observed comorbidity between migraine and depression can be explained almost entirely by shared underlying genetically determined disease mechanisms