CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems.

A survey of exercise professionals' barriers and facilitators to working with stroke survivors.

Stroke survivors (SSs) are largely inactive despite the benefits of exercise. Exercise professionals (EPs), skilled in exercise prescription and motivation, may have a role in promoting exercise among SSs. However, the number of EPs working with SSs is estimated to be low.

Chemotherapy induced peripheral neuropathy: the modified total neuropathy score in clinical practice.

Background: Chemotherapy-induced peripheral neuropathy (CIPN) is a common, potentially reversible side effect of some chemotherapeutic agents. CIPN is associated with decreased balance, function and quality of life (QoL). This association has to date been under-investigated.

Recruitment to clinical trials of exercise: challenges in the peripheral arterial disease population.

Objectives: To describe recruitment to a randomised controlled trial of a 12-week (twice-weekly) supervised exercise programme for patients with peripheral arterial disease (PAD). PAD is a chronic, progressive disease with a significant cardiovascular and cerebrovascular risk burden, and exercise is an effective primary management approach.

Method: Potential patients were identified from the Non-Invasive Vascular Laboratory records and invited to participate in the study.

One-year effect of a supervised exercise programme on functional capacity and quality of life in peripheral arterial disease.

Purpose: Peripheral arterial disease (PAD) is a chronic, progressive disease with a significant cardiovascular and cerebrovascular risk burden and a considerable impact on functional capacity and quality of life (QoL). Exercise programmes result in significant improvements in walking distances but long-term effects are uncertain. The aim of this study was to assess the one-year effects of participation in a 12-week supervised exercise programme on functional capacity and QoL for PAD patients.