Application of the DP4 Probability Method to Flexible Cyclic Peptides with Multiple Independent Stereocenters: The True Structure of Cyclocinamide A

A DP4 protocol has been successfully utilized to establish the true structure of the natural product cyclocinamide A, a flexible cyclic peptide with four isolated stereocenters. Benchmarking the necessary level of theory required to successfully predict the NMR spectra of three previously synthesized isomers of cyclocinamide A led to the prediction of the natural stereochemistry as 4S, 7R, 11R, 14S, which has been confirmed by total synthesis

Thermodynamic studies of the two dimensional Falicov-Kimball model on a triangular lattice

Thermodynamic properties of the spinless Falicov-Kimball model are studied on a triangular lattice using numerical diagonalization technique with Monte-Carlo simulation algorithm. Discontinuous metal-insulator transition is observed at finite temperature. Unlike the case of square lattice, here we observe that the finite temperature effect is not able to smear out the discontinuous metal-insulator transition seen in the ground state. Calculation of specific heat (C_v) shows single and double peak structures for different values of parameters like on-site correlation strength (U), f-electron energy (E_f) and temperature.Comment: 6 pages, 7 figure

An Effective-Medium Tight-Binding Model for Silicon

A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is introduced where the local surroundings are similar. The energy of the reference system can be calculated selfconsistently once and for all while the energy difference to the reference system can be obtained approximately. We propose to calculate it using the tight-binding LMTO scheme with the Atomic-Sphere Approximation(ASA) for the potential, and by using the ASA with charge-conserving spheres we are able to treat open system without introducing empty spheres. All steps in the calculational method is {\em ab initio} in the sense that all quantities entering are calculated from first principles without any fitting to experiment. A complete and detailed description of the method is given together with test calculations of the energies of phonons, elastic constants, different structures, surfaces and surface reconstructions. We compare the results to calculations using an empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX, CAMP-090594-

Study of Distribution and Asymmetry of Solar Active Prominences During Solar Cycle 23

In this paper we present the results of a study of the spatial distribution and asymmetry of solar active prominences (SAP) for the period 1996-2007 (solar cycle 23). For more meaningful statistical analysis we have analysed the distribution and asymmetry of SAP in two subdivisions viz. Group1 (ADF, APR, DSF, CRN, CAP) and Group2 (AFS, ASR, BSD, BSL, DSD, SPY, LPS). The north-south (N-S) latitudinal distribution shows that the SAP events are most prolific in the 21-30degree slice in the northern and southern hemispheres and east-west (E-W) longitudinal distribution study shows that the SAP events are most prolific (best visible) in the 81-90degree slice in the eastern and western hemispheres. It has been found that the SAP activity during this cycle is low compared to previous solar cycles. The present study indicates that during the rising phase of the cycle the number of SAP events were roughly equal on the north and south hemispheres. However, activity on the southern hemisphere has been dominant since 1999. Our statistical study shows that the N-S asymmetry is more significant then the E-W asymmetry.Comment: 21 pages 5 figures; Published online; 02 October, 2009; Solar Physics Journa

Opportunities for selective reporting of harms in randomized clinical trials: Selection criteria for non-systematic adverse events

Background: Adverse events (AEs) in clinical trials may be reported in multiple sources. Different methods for reporting adverse events across trials or across sources for a single trial may produce inconsistent information about the adverse events associated with interventions. Methods: We compared the methods authors use to decide which AEs to include in a particular source (i.e., "selection criteria"), including the number of different types of AEs reported (i.e., rather than the number of events). We compared sources (e.g., journal articles, clinical study reports (CSRs)) of trials for two drug-indications - gabapentin for neuropathic pain and quetiapine for bipolar depression. Electronic searches were completed in 2015. We identified selection criteria and assessed how criteria affected AE reporting. Results: We identified 21 gabapentin and 7 quetiapine trials. We found 6 gabapentin CSRs and 2 quetiapine CSRs, all written by drug manufacturers. All CSRs reported all AEs without applying selection criteria; by comparison, no other source reported all AEs, and 15/68 (22%) gabapentin sources and 19/48 (40%) quetiapine sources reported using selection criteria. Selection criteria greatly affected the number of AEs reported. For example, 67/316 (21%) AEs in one quetiapine trial met the criterion "occurring in ≥2% of participants in any treatment group," while only 5/316 (2%) AEs met the criterion "occurring in ≥10% of quetiapine-treated patients and twice as frequent in the quetiapine group as the placebo group." Conclusions: Selection criteria for reporting AEs vary across trials and across sources for individual trials. If investigators do not pre-specify selection criteria, they might "cherry-pick" AEs based on results. Even if investigators pre-specify selection criteria, selective reporting will produce biased meta-analyses and clinical practice guidelines. Data about all AEs identified in clinical trials should be publicly available; however, sharing data will not solve all the problems identified in this study

Recurrence and higher ergodic properties for quenched random Lorentz tubes in dimension bigger than two

We consider the billiard dynamics in a non-compact set of R^d that is constructed as a bi-infinite chain of translated copies of the same d-dimensional polytope. A random configuration of semi-dispersing scatterers is placed in each copy. The ensemble of dynamical systems thus defined, one for each global realization of the scatterers, is called `quenched random Lorentz tube'. Under some fairly general conditions, we prove that every system in the ensemble is hyperbolic and almost every system is recurrent, ergodic, and enjoys some higher chaotic properties.Comment: Final version for J. Stat. Phys., 18 pages, 4 figure

Elementary vortex pinning potential in a chiral p-wave superconductor

The elementary vortex pinning potential is studied in a chiral p-wave superconductor with a pairing d=z(k_x + i k_y) on the basis of the quasiclassical theory of superconductivity. An analytical investigation and numerical results are presented to show that the vortex pinning potential is dependent on whether the vorticity and chirality are parallel or antiparallel. Mutual cancellation of the vorticity and chirality around a vortex is physically crucial to the effect of the pinning center inside the vortex core.Comment: 4 pages, 4 figures include

Energy relaxation of an excited electron gas in quantum wires: many-body electron LO-phonon coupling

We theoretically study energy relaxation via LO-phonon emission in an excited one-dimensional electron gas confined in a GaAs quantum wire structure. We find that the inclusion of phonon renormalization effects in the theory extends the LO-phonon dominated loss regime down to substantially lower temperatures. We show that a simple plasmon-pole approximation works well for this problem, and discuss implications of our results for low temperature electron heating experiments in quantum wires.Comment: 10 pages, RevTex, 4 figures included. Also available at http://www-cmg.physics.umd.edu/~lzheng

Photon interferometry and size of the hot zone in relativistic heavy ion collisions

The parameters obtained from the theoretical analysis of the single photon spectra observed by the WA98 collaboration at SPS energies have been used to evaluate the two photon correlation functions. The single photon spectra and the two photon correlations at RHIC energies have also been evaluated, taking into account the effects of the possible spectral change of hadrons in a thermal bath. We find that the ratio $R_{side}/R_{out} \sim 1$ for SPS and $R_{side}/R_{out} <1$ for RHIC energy.Comment: text changed, figures adde

The UNC/UMN Baby Connectome Project (BCP): An overview of the study design and protocol development

The human brain undergoes extensive and dynamic growth during the first years of life. The UNC/UMN Baby Connectome Project (BCP), one of the Lifespan Connectome Projects funded by NIH, is an ongoing study jointly conducted by investigators at the University of North Carolina at Chapel Hill and the University of Minnesota. The primary objective of the BCP is to characterize brain and behavioral development in typically developing infants across the first 5 years of life. The ultimate goals are to chart emerging patterns of structural and functional connectivity during this period, map brain-behavior associations, and establish a foundation from which to further explore trajectories of health and disease. To accomplish these goals, we are combining state of the art MRI acquisition and analysis techniques, including high-resolution structural MRI (T1-and T2-weighted images), diffusion imaging (dMRI), and resting state functional connectivity MRI (rfMRI). While the overall design of the BCP largely is built on the protocol developed by the Lifespan Human Connectome Project (HCP), given the unique age range of the BCP cohort, additional optimization of imaging parameters and consideration of an age appropriate battery of behavioral assessments were needed. Here we provide the overall study protocol, including approaches for subject recruitment, strategies for imaging typically developing children 0–5 years of age without sedation, imaging protocol and optimization, a description of the battery of behavioral assessments, and QA/QC procedures. Combining HCP inspired neuroimaging data with well-established behavioral assessments during this time period will yield an invaluable resource for the scientific community