Automatic generation of alignments for 3D QSAR analyses

Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a pro-ram for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datasets show that the QSAR models resulting from the FBSS alignments are broadly comparable in predictive performance with the models resulting from manual alignments

Fermionic and Majorana Bound States in Hybrid Nanowires with Non-Uniform Spin-Orbit Interaction

We study intragap bound states in the topological phase of a Rashba nanowire in the presence of a magnetic field and with non-uniform spin orbit interaction (SOI) and proximity-induced superconductivity gap. We show that fermionic bound states (FBS) can emerge inside the proximity gap. They are localized at the junction between two wire sections characterized by different directions of the SOI vectors, and they coexist with Majorana bound states (MBS) localized at the nanowire ends. The energy of the FBS is determined by the angle between the SOI vectors and the lengthscale over which the SOI changes compared to the Fermi wavelength and the localization length. We also consider double-junctions and show that the two emerging FBSs can hybridize and form a double quantum dot-like structure inside the gap. We find explicit analytical solutions of the bound states and their energies for certain parameter regimes such as weak and strong SOI. The analytical results are confirmed and complemented by an independent numerical tight-binding model approach. Such FBS can act as quasiparticle traps and thus can have implications for topological quantum computing schemes based on braiding MBSs

Relative Frequencies of Blue Stragglers in Galactic Globular Clusters: Constraints for the Formation Mechanisms

We discuss the main properties of the Galactic globular cluster (GC) blue straggler stars (BSS), as inferred from our new catalog containing nearly 3000 BSS. The catalog has been extracted from the photometrically homogeneous V vs. (B-V) color-magnitude diagrams (CMD) of 56 GCs, based on WFPC2 images of their central cores. In our analysis we used consistent relative distances based on the same photometry and calibration. The number of BSS has been normalized to obtain relative frequencies (F_{BSS}) and specific densities (N_S) using different stellar populations extracted from the CMD. The cluster F_{BSS} is significantly smaller than the relative frequency of field BSS. We find a significant anti-correlation between the BSS relative frequency in a cluster and its total absolute luminosity (mass). There is no statistically significant trend between the BSS frequency and the expected collision rate. F_{BSS} does not depend on other cluster parameters, apart from a mild dependence on the central density. PCC clusters act like normal clusters as far as the BSS frequency is concerned. We also show that the BSS luminosity function for the most luminous clusters is significantly different, with a brighter peak and extending to brighter luminosities than in the less luminous clusters. These results imply that the efficiency of BSS production mechanisms and their relative importance vary with the cluster mass.Comment: 12 pages, 3 figures. accepted for publication in ApJ

Analysis of the Decoupled Access for Downlink and Uplink in Wireless Heterogeneous Networks

Wireless cellular networks evolve towards a heterogeneous infrastructure, featuring multiple types of Base Stations (BSs), such as Femto BSs (FBSs) and Macro BSs (MBSs). A wireless device observes multiple points (BSs) through which it can access the infrastructure and it may choose to receive the downlink (DL) traffic from one BS and send uplink (UL) traffic through another BS. Such a situation is referred to as decoupled DL/UL access. Using the framework of stochastic geometry, we derive the association probability for DL/UL. In order to maximize the average received power, as the relative density of FBSs initially increases, a large fraction of devices chooses decoupled access, i.e. receive from a MBS in DL and transmit through a FBS in UL. We analyze the impact that this type of association has on the average throughput in the system.Comment: 4 pages, 3 figures, submitted to IEEE Wireless Communications Letter

Spinal cord stimulation for predominant low back pain in failed back surgery syndrome: study protocol for an international multicenter randomized controlled trial (PROMISE study)

Background: Although results of case series support the use of spinal cord stimulation in failed back surgery syndrome patients with predominant low back pain, no confirmatory randomized controlled trial has been undertaken in this patient group to date. PROMISE is a multicenter, prospective, randomized, open-label, parallel-group study designed to compare the clinical effectiveness of spinal cord stimulation plus optimal medical management with optimal medical management alone in patients with failed back surgery syndrome and predominant low back pain. Method/Design: Patients will be recruited in approximately 30 centers across Canada, Europe, and the United States. Eligible patients with low back pain exceeding leg pain and an average Numeric Pain Rating Scale score >= 5 for low back pain will be randomized 1:1 to spinal cord stimulation plus optimal medical management or to optimal medical management alone. The investigators will tailor individual optimal medical management treatment plans to their patients. Excluded from study treatments are intrathecal drug delivery, peripheral nerve stimulation, back surgery related to the original back pain complaint, and experimental therapies. Patients randomized to the spinal cord stimulation group will undergo trial stimulation, and if they achieve adequate low back pain relief a neurostimulation system using the Specify (R) 5-6-5 multi-column lead (Medtronic Inc., Minneapolis, MN, USA) will be implanted to capture low back pain preferentially in these patients. Outcome assessment will occur at baseline (pre-randomization) and at 1, 3, 6, 9, 12, 18, and 24 months post randomization. After the 6-month visit, patients can change treatment to that received by the other randomized group. The primary outcome is the proportion of patients with >= 50% reduction in low back pain at the 6-month visit. Additional outcomes include changes in low back and leg pain, functional disability, health-related quality of life, return to work, healthcare utilization including medication usage, and patient satisfaction. Data on adverse events will be collected. The primary analysis will follow the intention-to-treat principle. Healthcare use data will be used to assess costs and long-term cost-effectiveness. Discussion: Recruitment began in January 2013 and will continue until 2016

Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries

Rigid ring systems can be used to position receptor-binding functional groups in 3D space and they thus play an increasingly important role in the design of combinatorial libraries. This paper discusses the use of shape-similarity methods to identify ring systems that are structurally similar to, and aligned with, a user-defined target ring system. These systems can be used as alternative scaffolds for the construction of a combinatorial library

Statistical Study of the Blue Straggler Properties in Galactic Globular Clusters

In this paper we report on the most significant results from a statistical analysis of the main properties of globular cluster blue straggler stars (BSS) extracted from the HST snapshot database of photometrically homogeneous CMDs (Piotto et al. 2002). The BSS relative frequency presents a significant anticorrelation with the collisional rate and with the cluster total absolute luminosity.Comment: 2 pages, 1 figure, A.S.P. Conf. Ser., in press in Vol. 296, 200