Multiscale QM/MM modelling of catalytic systems with ChemShell.

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful computational tool for the investigation of all forms of catalysis, as they allow for an accurate description of reactions occurring at catalytic sites in the context of a complicated electrostatic environment. The scriptable computational chemistry environment ChemShell is a leading software package for QM/MM calculations, providing a flexible, high performance framework for modelling both biomolecular and materials catalysis. We present an overview of recent applications of ChemShell to problems in catalysis and review new functionality introduced into the redeveloped Python-based version of ChemShell to support catalytic modelling. These include a fully guided workflow for biomolecular QM/MM modelling, starting from an experimental structure, a periodic QM/MM embedding scheme to support modelling of metallic materials, and a comprehensive set of tutorials for biomolecular and materials modelling.

A feasibility study of a psycho-educational support intervention for men with prostate cancer on active surveillance.

BACKGROUND: PROACTIVE is a psycho-educational support intervention for prostate cancer patients managed on Active Surveillance. PROACTIVE is composed of two interdependent components: group workshops and internet-delivered information modules. AIMS: We conducted a feasibility study to determine the practicality of delivering PROACTIVE at two prostate cancer centres. METHODS AND RESULTS: The feasibility study was a mixed-methods randomized parallel-group exploratory trial. Participants were randomised using a ratio of 3:1 PROACTIVE group to treatment as usual. Qualitative semi-structured interviews and quantitative measures were completed at baseline, intervention completion (week 6), and at 6-month follow-up. Interview transcripts were analysed thematically using Framework analysis. Descriptive statistics were used to examine recruitment and retention rates and changing trends in outcome measures. Most aspects of the research design and PROACTIVE intervention were acceptable to those participating in the study. In particular, participants valued the opportunity to share and discuss experiences with other prostate cancer patients on Active Surveillance and receive detailed authoritative information. However, three issues were identified: (a) a low response rate (13 participants recruited, response rate 16%), (b) low utilisation of internet delivered information modules, (c) self-perceived low levels of anxiety amongst participants with the majority perceiving their cancer as not impacting on their day-to-day life or causing anxiety. CONCLUSIONS: Due to these significant research design issues, it is not recommended PROACTIVE be evaluated in a large-scale randomised controlled trial. Further research is required to explore the impact of Active Surveillance on anxiety amongst men with localized prostate cancer managed by Active Surveillance.

Depression and anxiety in ovarian cancer: a systematic review and meta-analysis of prevalence rates.

OBJECTIVES: To systematically review the literature pertaining to the prevalence of depression and anxiety in patients with ovarian cancer as a function of treatment stage. DESIGN: Systematic review and meta-analysis. PARTICIPANTS: 3623 patients with ovarian cancer from primary research investigations. PRIMARY OUTCOME MEASURE: The prevalence of depression and anxiety in patients with ovarian cancer as a function of treatment stage. RESULTS: We identified 24 full journal articles that met the inclusion criteria for entry into the meta-analysis resulting in a pooled sample size of 3623 patients. The meta-analysis of prevalence rates identified pretreatment, on-treatment and post-treatment depression prevalences of 25.34% (CI 22.79% to 28.07%), 22.99% (CI 19.85% to 26.46%) and 12.71% (CI 10.14% to 15.79%), respectively. Pretreatment, on-treatment and post-treatment anxiety prevalences were 19.12% (CI 17.11% to 21.30%), 26.23% (CI 22.30% to 30.56%) and 27.09% (CI 23.10% to 31.49%). CONCLUSIONS: Our findings suggest that the prevalence of depression and anxiety in women with ovarian cancer, across the treatment spectrum, is significantly greater than in the healthy female population. With the growing emphasis on improving the management of survivorship and quality of life, we conclude that further research is warranted to ensure psychological distress in ovarian cancer is not underdiagnosed and undertreated.

A quantitative analysis of the prevalence of clinical depression and anxiety in patients with prostate cancer undergoing active surveillance.

OBJECTIVE: To quantitatively determine the prevalence of anxiety and depression in men on active surveillance (AS). DESIGN: Cross-sectional questionnaire survey. SETTING: Secondary care prostate cancer (PCa) clinics across South, Central and Western England. PARTICIPANTS: 313 men from a total sample of 426 with a histological diagnosis of PCa currently managed with AS were identified from seven UK urology departments. The mean age of respondents was 70 (51-86) years with the majority (76%) being married or in civil partnerships. 94% of responders were of white British ethnicity. PRIMARY OUTCOME MEASURES: The prevalence of clinically meaningful depression and anxiety as assessed by the Hospital Anxiety and Depression Scale (HADS; score ≥8/21). SECONDARY OUTCOME MEASURES: Patient demographic data (age, employment, relationship, ethnic and educational status). Each demographic variable was cross-tabulated against patients identified as depressed or anxious to allow for the identification of variables that were significantly associated with depression and anxiety. In order to determine predictors for depression and anxiety among the demographic variables, logistic regression analyses were conducted, with p<0.05 considered as indicating statistical significance. RESULTS: The prevalence of clinical anxiety and depression as determined via the HADS (HADS ≥8) was 23% (n=73) and 12.5% (n=39), respectively. Published data from men in the general population of similar age has shown prevalence rates of 8% and 6%, respectively, indicating a twofold increase in depression and a threefold increase in anxiety among AS patients. Our findings also suggest that AS patients experience substantially greater levels of anxiety than patients with PCa treated radically. The only demographic predictor for anxiety or depression was divorce. CONCLUSIONS: Patients with PCa managed with AS experienced substantially higher rates of anxiety and depression than that expected in the general population. Strategies to address this are needed to improve the management of this population and their quality of life.

Developing digital interventions: a methodological guide.

Digital interventions are becoming an increasingly popular method of delivering healthcare as they enable and promote patient self-management. This paper provides a methodological guide to the processes involved in developing effective digital interventions, detailing how to plan and develop such interventions to avoid common pitfalls. It demonstrates the need for mixed qualitative and quantitative methods in order to develop digital interventions which are effective, feasible, and acceptable to users and stakeholders.

Depression and anxiety in prostate cancer: a systematic review and meta-analysis of prevalence rates.

OBJECTIVES: To systematically review the literature pertaining to the prevalence of depression and anxiety in patients with prostate cancer as a function of treatment stage. DESIGN: Systematic review and meta-analysis. PARTICIPANTS: 4494 patients with prostate cancer from primary research investigations. PRIMARY OUTCOME MEASURE: The prevalence of clinical depression and anxiety in patients with prostate cancer as a function of treatment stage. RESULTS: We identified 27 full journal articles that met the inclusion criteria for entry into the meta-analysis resulting in a pooled sample size of 4494 patients. The meta-analysis of prevalence rates identified pretreatment, on-treatment and post-treatment depression prevalences of 17.27% (95% CI 15.06% to 19.72%), 14.70% (95% CI 11.92% to 17.99%) and 18.44% (95% CI 15.18% to 22.22%), respectively. Pretreatment, on-treatment and post-treatment anxiety prevalences were 27.04% (95% CI 24.26% to 30.01%), 15.09% (95% CI 12.15% to 18.60%) and 18.49% (95% CI 13.81% to 24.31%), respectively. CONCLUSIONS: Our findings suggest that the prevalence of depression and anxiety in men with prostate cancer, across the treatment spectrum, is relatively high. In light of the growing emphasis placed on cancer survivorship, we consider that further research within this area is warranted to ensure that psychological distress in patients with prostate cancer is not underdiagnosed and undertreated.