Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation.

Crystal structure prediction (CSP) seeks to identify all thermodynamically accessible solid forms of a given compound and, crucially, to establish the relative thermodynamic stability between different polymorphs. The conventional hierarchical CSP workflow suggests that no single energy model can fulfill the needs of all stages in the workflow, and energy models across a spectrum of fidelities and computational costs are required. Hybrid /empirical force-field (HAIEFF) models have demonstrated a good balance of these two factors, but the force-field component presents a major bottleneck for model accuracy.

The seventh blind test of crystal structure prediction: structure generation methods.

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.

How many more polymorphs of ROY remain undiscovered.

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a.

Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach.

The discovery of molecular ionic cocrystals (ICCs) of active pharmaceutical ingredients (APIs) widens the opportunities for optimizing the physicochemical properties of APIs whilst facilitating the delivery of multiple therapeutic agents. However, ICCs are often observed serendipitously in crystallization screens and the factors dictating their crystallization are poorly understood. We demonstrate here that mechanochemical ball milling is a versatile technique for the reproducible synthesis of ternary molecular ICCs in less than 30 min of grinding with or without solvent.

[Nurse prescribing rights, the UK experience].

The United Kingdom has gradually introduced nurse prescribing. This authorisation is granted upon completion of a theoretical and practical training course. This evolution has been deemed to have had a positive impact twenty years after its implementation.

Use and evaluation of a mentoring scheme to promote integration of non-medical prescribing in a clinical context.

Background: Growing numbers of non-medical health professionals are attaining prescribing rights through post-registration non-medical prescribing (NMP) courses in the UK. However, not all implement prescribing post-qualification. This study evaluated the uptake and perceived usefulness of a mentoring scheme for two cohorts of NMP students at the University of Nottingham.

How do nurse prescribers integrate prescribing in practice: case studies in primary and secondary care.

Aims And Objectives: To report a study investigating how nurse prescribers integrate prescribing in clinical practice. Factors that influence integration are explored and how nurses approach integration is defined.

Background: There are expectations that nurse prescribers will prescribe for patients.

Safety first on medicines.

Aspects of medicines management are increasingly being taken on by healthcare assistants.

Medicines non-adherence: adult literacy and implications for practice.

Functional health literacy is defined as the level at which individuals can obtain, process and understand basic health information (Martin et al, 2009). Government statistics suggest low functional health literacy is an under-recognised and growing problem in UK health care. It is associated with high hospitalisation (Baker et al, 1998) and increased medicines non-adherence (Kalichman et al, 1999).

Pharmacology podcasts: a qualitative study of non-medical prescribing students' use, perceptions and impact on learning.

Background: There is growing research on student use of podcasts in academic settings. However, there is little in-depth research focusing on student experience of podcasts, in particular in terms of barriers to, and facilitators of, podcast use and students' perceptions of the usefulness of podcasts as learning tools. This study aimed to explore the experiences of non-medical prescribing students who had access to podcasts of key pharmacology lectures as supplementary learning tools to their existing course materials.

Pharmacology as a foreign language: a preliminary evaluation of podcasting as a supplementary learning tool for non-medical prescribing students.

Background: Nurses and other health professionals in the U.K. can gain similar prescribing rights to doctors by undertaking a non-medical prescribing course.

Compression hosiery in venous insufficiency: a natural nurse-led field.

The use of compression hosiery for the treatment and prevention of venous ulceration caused by venous insufficiency is commonplace in community practice. In recent years the role of the nurse in the management of these patients has grown supported by increasing levels of knowledge, nurse specialists and the implementation of nurse prescribing. The full list of compression hosiery items available on NHS prescription are included in the list of nurse prescribing items in the Nurse Prescribers' Formulary and the Drug Tariff.

Celebrating the present, challenging the future of nurse prescribing.

As universities gear up to deliver the next wave of nurse prescriber training, this article -- based in part on the experiences of the University of Derby and its partner trusts and the recent consultation document (Department of Health, 2001) -- considers the issues underpinning the education and training of nurse prescribers. The collaborative, cooperative and coordinated approach seen in the training of the first wave facilitated the preparation of large numbers of practitioners to prescribe while maintaining service provision to patients in the community. The success of the programme should be celebrated, but also raises topics for debate as nurse prescribing expands to include a much wider range of nurses.