MiMiC: A high-performance framework for multiscale molecular dynamics simulations.

MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach based on a multiple-program multiple-data (MPMD) paradigm, serving as an intermediary responsible for fast data exchange and interactions between the subsystems. The main goal of MiMiC is to avoid interfering with the underlying parallelization of the external programs, including the operability on hybrid architectures (e.

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach.

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to explain the high detection rate in the face of numerous, small lesions. The viability of CT DNA defect detection is explored via hybrid QM/MM computational studies that leverage the accuracy of quantum mechanics (QM) for a region of interest and the descriptive power of molecularmechanics (MM) for the remainder of the system.

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations.

The impact of an 8-oxoguanine (8oxoG) defect on the redox properties of DNA within the nucleosome core particle (NCP) was investigated employing hybrid quantum mechanical/molecular mechanics (QM/MM) molecular dynamics simulations of native and 8oxoG-containing NCP systems with an explicit representation of a biologically relevant environment. Two distinct NCP positions with varying solvent accessibility were considered for 8oxoG insertion. In both cases, it is found that the presence of 8oxoG drastically decreases the redox free energy of oxidation by roughly 1 eV, which is very similar to what was recently reported for free native and 8oxoG-containing DNA.

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.

MiMiC is a highly flexible, extremely scalable multiscale modeling framework. It couples the CPMD (quantum mechanics, QM) and GROMACS (molecular mechanics, MM) codes. The code requires preparing separate input files for the two programs with a selection of the QM region.

Computational investigation of functionalized carbenes on dinitrogen activation.

Activation of the dinitrogen triple bond is a crucial step in the overall fixation of atmospheric nitrogen into usable forms for industrial and biological applications. Current synthetic catalysts incorporate metal ions to facilitate the activation and cleavage of dinitrogen. The high price of metal-based catalysts and the challenge of catalyst recovery during industrial catalytic processes has led to increasing interest in metal-free catalysts.

20-20-20 Rule: Are These Numbers Justified?

Significance: The use of digital devices has increased substantially in recent years across all age groups for both vocational and avocational purposes. There are a wide range of proposed therapeutic and management options for this condition, including optical, medical, and ergonomic interventions.

Purpose: Regular breaks are frequently recommended by clinicians to minimize digital eye strain.

Impact of tissue processing on microbiological colonization in the context of placentophagy.

A mother's postpartum ingestion of raw or processed placental tissue-referred to as human maternal placentophagy-is an emerging health trend observed in industrialized nations. Placenta is commonly consumed as small pieces of raw tissue, or as raw or steamed dehydrated pulverized and encapsulated tissue. To investigate the potential neonatal health risks of this behavior, the present study focused on microbial colonization of processed placenta preparations with potentially pathogenic bacteria Streptococcus agalactiae (Group-B-Streptococci; GBS) and Escherichia coli (E.

The impact of pooling samples on surveillance sensitivity for the megalocytivirus Infectious spleen and kidney necrosis virus.

Movements of large volumes and species varieties make the ornamental fish industry a high-risk pathway for the transfer of aquatic pathogens to new geographical regions and naïve hosts, potentially resulting in emergency disease events. Infectious spleen and kidney necrosis virus (genus Megalocytivirus) is considered exotic to Australia despite documented incursions since 2003. There are current import controls requiring freedom from infection for entry to Australia.

Impact, Growth, Capacity-building of Mixed Methods Research in the Health Sciences.

The use of mixed methods research (MMR) by health scientists has expanded in recent years. The growth of MMR reflects the complexity of health-related research questions including the need to understand stakeholder perspectives. MMR is further incentivized by the release of the National Institutes of Health's (NIH) first version of "Best Practices for Mixed Methods Research in the Health Sciences" in 2011 and their revised version which was released in early 2018, and the increase in federal funding awarded to MMR projects.

Placenta - Worth Trying? Human Maternal Placentophagia: Possible Benefit and Potential Risks.

The use of placenta preparations as an individual puerperal remedy can be traced back to historical, traditional practices in Western and Asian medicine. To evaluate the ingestion of processed placenta as a puerperal remedy, the potential risks (trace elements, microorganisms) and possible benefit (hormones in the placental tissue) of such a practice are discussed in this article based on a literature review.

Human placentophagy: Effects of dehydration and steaming on hormones, metals and bacteria in placental tissue.

Introduction: Human maternal placentophagy, the behavior of ingesting the own raw or processed placenta postpartum, is a growing trend by women of western societies. This study aims to identify the impact of dehydration and steaming on hormone and trace element concentration as well as microbial contamination of placental tissue.

Methods: A total of nine placentas have been processed: six were studied for hormone and trace element concentrations; eight were studied for microbial contamination.

Engaging hepatitis C infected patients in cost-effectiveness analyses: A literature review.

Cost-effectiveness analyses (CEAs) of hepatitis C virus (HCV) treatment strategies have become common, but few appear to include patient engagement or the patient perspective. The objectives of the current study were to (1) identify published HCV CEA studies that include patient input and (2) derive insights on patient-informed variable and outcome selection to build a framework for future economic analyses of HCV. A literature search was conducted using SCOPUS, EMBASE, and PubMed from January 1, 2012 to May 28, 2017.

Fathers' Role in Alcohol-Exposed Pregnancies: Systematic Review of Human Studies.

Context: The role of paternal alcohol consumption on fetal and infant health outcomes, and on social facilitation of maternal alcohol consumption during pregnancy, has not been well established. This review identifies the range of impacts of paternal preconception alcohol consumption and alcohol consumption during partner's pregnancy, on maternal consumption, and fetal and infant health outcomes.

Evidence Acquisition: The review accessed articles from the following databases: Scopus, Science Direct, Wiley Online, MEDLINE, ProQuest Central, PsycINFO, and Web of Science.

Examining systemic steroid Use in older inflammatory bowel disease patients using hurdle models: a cohort study.

Background: Interpreting clinical guideline adherence and the appropriateness of medication regimens requires consideration of individual patient and caregiver factors. Factors leading to initiation of a medication may differ from those determining continued use. We believe this is the case for systemic steroid therapy in inflammatory bowel disease (IBD), resulting in a need to apply methods that separately consider factors associated with initiation and duration of therapy.

Epstein-Barr Virus-Associated Atraumatic Spleen Laceration Presenting with Neck and Shoulder Pain.

Background: Infectious mononucleosis, caused by the Epstein-Barr virus (EBV), is a common infection with worldwide distribution; more than 90% of people have been infected by adulthood. One of the most feared, albeit rare, complications, occurring in less than 0.5% of those infected, is splenic injury or rupture.

Biological and steroid use in relationship to quality measures in older patients with inflammatory bowel disease: a US Medicare cohort study.

Objectives: To examine the frequency and predictors of antitumour necrosis factor (TNF) use, and to describe steroid utilisation among US patients with inflammatory bowel disease (IBD) aged 65 years and older prior to the publication of a new Medicare quality measure calling for the use of anti-TNFs and other steroid-sparing agents.

Design: Retrospective cohort study.

Setting: This study utilised 2006-2009 claims data for a national sample of Medicare beneficiaries.

Rheumatoid arthritis and the prevalence of diabetic retinopathy.

Objective: RA increases vascular disease and angiogenesis, yet a 1964 Lancet report paradoxically linked RA to lower diabetic retinopathy. Our objective was to examine RA as a risk factor for diabetic retinopathy compared with other vascular risk factors.

Methods: This cohort study compared the prevalence of diabetic retinopathy in diabetes patients with and without RA in a 5% Medicare sample.

'Intimate mothering publics': comparing face-to-face support groups and Internet use for women seeking information and advice in the transition to first-time motherhood.

This paper seeks to contribute to an understanding of the changing nature of support and information-seeking practices for women in the transition to first-time motherhood. In the context of increasing digitalisation, the significance of new virtual spaces for parenting is discussed. The paper demonstrates how women seek out alternative forms of expertise (specifically, non-medical expertise) and social support.