Dataset Information

Use of long term molecular dynamics simulation in predicting cancer associated SNPs.

ABSTRACT: Computational prediction of cancer associated SNPs from the large pool of SNP dataset is now being used as a tool for detecting the probable oncogenes, which are further examined in the wet lab experiments. The lack in prediction accuracy has been a major hurdle in relying on the computational results obtained by implementing multiple tools, platforms and algorithms for cancer associated SNP prediction. Our result obtained from the initial computational compilations suggests the strong chance of Aurora-A G325W mutation (rs11539196) to cause hepatocellular carcinoma. The implementation of molecular dynamics simulation (MDS) approaches has significantly aided in raising the prediction accuracy of these results, but measuring the difference in the convergence time of mutant protein structures has been a challenging task while setting the simulation timescale. The convergence time of most of the protein structures may vary from 10 ns to 100 ns or more, depending upon its size. Thus, in this work we have implemented 200 ns of MDS to aid the final results obtained from computational SNP prediction technique. The MDS results have significantly explained the atomic alteration related with the mutant protein and are useful in elaborating the change in structural conformations coupled with the computationally predicted cancer associated mutation. With further advancements in the computational techniques, it will become much easier to predict such mutations with higher accuracy level.

SUBMITTER: Kumar A

PROVIDER: S-EPMC3983272 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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Use of long term molecular dynamics simulation in predicting cancer associated SNPs.

Kumar Ambuj A Purohit Rituraj R

PLoS computational biology 20140410 4

Computational prediction of cancer associated SNPs from the large pool of SNP dataset is now being used as a tool for detecting the probable oncogenes, which are further examined in the wet lab experiments. The lack in prediction accuracy has been a major hurdle in relying on the computational results obtained by implementing multiple tools, platforms and algorithms for cancer associated SNP prediction. Our result obtained from the initial computational compilations suggests the strong chance of ...[more]

PMID: 24722014

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Project description:OBJECTIVE:To assess the use of diet and the use of exercise for prostate cancer (and/or its treatments' side effects) by long-term survivors and whether such use is associated with selected socio-demographic, clinical, health-related quality-of-life (HRQOL) and psychological factors. DESIGN, SETTING AND PARTICIPANTS:Population-based cohort study in New South Wales, Australia of prostate cancer survivors aged <70 years at diagnosis and who returned a 10-year follow-up questionnaire. METHODS:Validated instruments assessed patient's HRQOL and psychological well-being. Poisson regression was used to estimate adjusted relative proportions (RRs) of prostate cancer survivor groups who were currently eating differently ('using diet') or exercise differently ('using exercise') to help with their prostate cancer. RESULTS:996 (61.0% of 1634) participants completed the 10-year questionnaire of whom 118 (11.8%; 95%CI[9.8-13.9]) were using diet and 78 (7.8%; 95%CI[6.2-9.5]) were using exercise to help with their prostate cancer. Men were more likely to use diet or use exercise for prostate cancer if they were younger (p-trend = 0.020 for diet, p-trend = 0.045 for exercise), more educated (p-trend<0.001, p-trend = 0.011), support group participants (p-nominal<0.001, p-nominal = 0.005), had higher Gleason score at diagnosis (p-trend<0.001, p-trend = 0.002) and had knowledge of cancer spread (p-nominal = 0.002, p-nominal = 0.001). Use of diet was also associated with receipt of androgen deprivation therapy (RR = 1.59; 95%CI[1.04-2.45]), a greater fear of cancer recurrence (p-trend = 0.010), cognitive avoidance (p-trend = 0.025) and greater perceived control of cancer course (p-trend = 0.014). Use of exercise was also associated with receipt of prostatectomy (RR = 2.02; 95%CI[1.12-3.63]), receipt of androgen deprivation therapy (RR = 2.20; 95%CI[1.34-3.61]) and less satisfaction with medical treatments (p-trend = 0.044). CONCLUSIONS:Few long-term prostate cancer survivors use diet or exercise to help with their prostate cancer. Survivors may benefit from counselling on the scientific evidence supporting healthy eating and regular exercise for improving quality-of-life and cancer-related outcomes.

Project description:BackgroundThe elderly healthcare voucher (EHCV) scheme is expected to lead to an increase in the number of elderly people selecting private primary healthcare services and reduce reliance on the public sector in Hong Kong. However, studies thus far have reported that this scheme has not received satisfactory responses. In this study, we examined changes in the ratio of visits between public and private doctors in primary care (to measure reliance on the public sector) for different strategic scenarios in the EHCV scheme.MethodsBased on comments from an expert panel, a system dynamics model was formulated to simulate the impact of various enhanced strategies in the scheme: increasing voucher amounts, lowering the age eligibility, and designating vouchers for chronic conditions follow-up. Data and statistics for the model calibration were collected from various sources.ResultsThe simulation results show that the current EHCV scheme is unable to reduce the utilization of public healthcare services, as well as the ratio of visits between public and private primary care among the local aging population. When comparing three different tested scenarios, even if the increase in the annual voucher amount could be maintained at the current pace or the age eligibility can be lowered to include those aged 60 years, the impact on shifts from public-to-private utilization were insignificant. The public-to-private ratio could only be marginally reduced from 0.74 to 0.64 in the first several years. Nevertheless, introducing a chronic disease-oriented voucher could result in a significant drop of 0.50 in the public-to-private ratio during the early implementation phase. However, the effect could not be maintained for an extended period.ConclusionsOur findings will assist officials in improving the design of the EHCV scheme, within the wider context of promoting primary care among the elderly. We suggest that an additional chronic disease-oriented voucher can serve as an alternative strategy. The scheme must be redesigned to address more specific objectives or provide a separate voucher that promotes under-utilized healthcare services (e.g., preventive care), instead of services designed for unspecified reasons, which may lead to concerns regarding exploitation.

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Use of long term molecular dynamics simulation in predicting cancer associated SNPs.

Publications

Use of long term molecular dynamics simulation in predicting cancer associated SNPs.

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