The EFG Rosetta Stone: translating between DFT calculations and solid state NMR experiments.

We present a comprehensive study on the best practices for integrating first principles simulations in experimental quadrupolar solid-state nuclear magnetic resonance (SS-NMR), exploiting the synergies between theory and experiment for achieving the optimal interpretation of both. Most high performance materials (HPMs), such as battery electrodes, exhibit complex SS-NMR spectra due to dynamic effects or amorphous phases. NMR crystallography for such challenging materials requires reliable, accurate, efficient computational methods for calculating NMR observables from first principles for the transfer between theoretical material structure models and the interpretation of their experimental SS-NMR spectra.

Tracking Li atoms in real-time with ultra-fast NMR simulations.

We present for the first time a multiscale machine learning approach to jointly simulate atomic structure and dynamics with the corresponding solid state Nuclear Magnetic Resonance (ssNMR) observables. We study the use-case of spin-alignment echo (SAE) NMR for exploring Li-ion diffusion within the solid state electrolyte material LiPS (LPS) by calculating quadrupolar frequencies of Li. SAE NMR probes long-range dynamics down to microsecond-timescale hopping processes.

Modelling amorphous materials a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina.

Understanding a material's electronic structure is crucial to the development of many functional devices from semiconductors to solar cells and Li-ion batteries. A material's properties, including electronic structure, are dependent on the arrangement of its atoms. However, structure determination (the process of uncovering the atomic arrangement), is impeded, both experimentally and computationally, by disorder.

Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries.

Using first-principles structure searching with density-functional theory (DFT), we identify a novel 3̅ phase of CuP and two low-lying metastable structures, an 4̅3-CuP phase and a -CuP phase. The computed pair distribution function of the novel -CuP phase shows its structural similarity to the experimentally identified -CuP phase. The relative stability of all Cu-P phases at finite temperatures is determined by calculating the Gibbs free energy using vibrational effects from phonon modes at 0 K.

An Atlas of Peroxiredoxins Created Using an Active Site Profile-Based Approach to Functionally Relevant Clustering of Proteins.

Peroxiredoxins (Prxs or Prdxs) are a large protein superfamily of antioxidant enzymes that rapidly detoxify damaging peroxides and/or affect signal transduction and, thus, have roles in proliferation, differentiation, and apoptosis. Prx superfamily members are widespread across phylogeny and multiple methods have been developed to classify them. Here we present an updated atlas of the Prx superfamily identified using a novel method called MISST (Multi-level Iterative Sequence Searching Technique).

An approach to functionally relevant clustering of the protein universe: Active site profile-based clustering of protein structures and sequences.

Protein function identification remains a significant problem. Solving this problem at the molecular functional level would allow mechanistic determinant identification-amino acids that distinguish details between functional families within a superfamily. Active site profiling was developed to identify mechanistic determinants.

DASP3: identification of protein sequences belonging to functionally relevant groups.

Background: Development of automatable processes for clustering proteins into functionally relevant groups is a critical hurdle as an increasing number of sequences are deposited into databases. Experimental function determination is exceptionally time-consuming and can't keep pace with the identification of protein sequences. A tool, DASP (Deacon Active Site Profiler), was previously developed to identify protein sequences with active site similarity to a query set.

Mental Illness and Mental Health Defenses: Perceptions of the Criminal Bar.

As the number of state mental hospital beds declines, persons with persistent mental illness are increasingly encountered by those working in the legal system. Attorneys may have little experience in working with this population. This research involved a 32-item written survey of the 492 members of the criminal bar in South Carolina.

Family and population-based studies of variation within the ghrelin receptor locus in relation to measures of obesity.

Background: The growth hormone secretagogue receptor (GHSR) is mediating hunger sensation when stimulated by its natural ligand ghrelin. In the present study, we tested the hypothesis that common and rare variation in the GHSR locus are related to increased prevalence of obesity and overweight among Whites.

Methodology/principal Findings: In a population-based study sample of 15,854 unrelated, middle-aged Danes, seven variants were genotyped to capture common variation in an 11 kbp region including GHSR.

Population pharmacokinetic model for human growth hormone in adult patients in chronic dialysis compared with healthy subjects.

Objective: To develop a population pharmacokinetic (PK) model of recombinant human growth hormone (rhGH) treatment in patients with end-stage renal disease (ESRD) and healthy volunteers (HVs), to support future study design.

Design: This was an open, non-randomized, single-centre parallel-group study lasting 8-9 days. Various compartment models with first-order and Michaëlis-Menten absorption and elimination were explored.

Pharmacokinetics and pharmacodynamics of growth hormone in patients on chronic haemodialysis compared with matched healthy subjects: an open, nonrandomized, parallel-group trial.

Background: GH may be beneficial in treating patients with end-stage renal disease (ESRD). However, the efficacy and safety of GH could be compromised by the potential for accumulation in the circulation.

Objective: The objective was to investigate the pharmacokinetics and safety of GH treatment in ESRD patients.

Increased satiety after intake of a chocolate milk drink compared with a carbonated beverage, but no difference in subsequent ad libitum lunch intake.

The rising rate of obesity has been blamed on increased consumption of sugar-sweetened soft drinks, such as carbonated sodas, which fail to satisfy hunger. The objective of the present study was to compare the effect on appetite and energy intake of a sugar-sweetened beverage (cola) and a chocolate milk drink, matched for energy content and volume. It was hypothesised that chocolate milk may be more satiating because of its protein content.

Effect of copper supplementation on indices of copper status and certain CVD risk markers in young healthy women.

Western diets containing suboptimal Cu concentrations could be widespread. A link between marginal Cu deficiency and CVD has been suggested. The objective of the present study was to investigate the effect of Cu supplementation on both Cu status and CVD risk factors in healthy young women.

Atkins and other low-carbohydrate diets: hoax or an effective tool for weight loss?

Context: The Atkins diet books have sold more than 45 million copies over 40 years, and in the obesity epidemic this diet and accompanying Atkins food products are popular. The diet claims to be effective at producing weight loss despite ad-libitum consumption of fatty meat, butter, and other high-fat dairy products, restricting only the intake of carbohydrates to under 30 g a day. Low-carbohydrate diets have been regarded as fad diets, but recent research questions this view.

Depression in women of reproductive age. Considerations in selecting safe, effective therapy.

The understanding of biologic and psychologic underpinnings of depression in women of reproductive age continues to grow. Overall, the news is good. Increased knowledge, safer treatments, and early identification have combined to reduce the morbidity of depression in this population.