CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, including proteins, peptides, lipids, nucleic acids, carbohydrates and small molecule ligands, as they occur in solution, crystals, and membrane environments. For the study of such systems, the program provides a large suite of computational tools that include numerous conformational and path sampling methods, free energy estimators, molecular minimization, dynamics, and analysis techniques, and model-building capabilities. In addition, the CHARMM program is applicable to problems involving a much broader class of many-particle systems. Calculations with CHARMM can be performed using a number of different energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potential energy functions with explicit solvent and various boundary conditions, to implicit solvent and membrane models. The program has been ported to numerous platforms in both serial and parallel architectures. This paper provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM paper in 1983.

BackgroundMobile phone use and the adoption of healthy lifestyle software apps (“health apps”) are rapidly proliferating. There is limited information on the users of health apps in terms of their social demographic and health characteristics, intentions to change, and actual health behaviors.ObjectiveThe objectives of our study were to (1) to describe the sociodemographic characteristics associated with health app use in a recent US nationally representative sample; (2) to assess the attitudinal and behavioral predictors of the use of health apps for health promotion; and (3) to examine the association between the use of health-related apps and meeting the recommended guidelines for fruit and vegetable intake and physical activity.MethodsData on users of mobile devices and health apps were analyzed from the National Cancer Institute’s 2015 Health Information National Trends Survey (HINTS), which was designed to provide nationally representative estimates for health information in the United States and is publicly available on the Internet. We used multivariable logistic regression models to assess sociodemographic predictors of mobile device and health app use and examine the associations between app use, intentions to change behavior, and actual behavioral change for fruit and vegetable consumption, physical activity, and weight loss.ResultsFrom the 3677 total HINTS respondents, older individuals (45-64 years, odds ratio, OR 0.56, 95% CI 0.47-68; 65+ years, OR 0.19, 95% CI 0.14-0.24), males (OR 0.80, 95% CI 0.66-0.94), and having degree (OR 2.83, 95% CI 2.18-3.70) or less than high school education (OR 0.43, 95% CI 0.24-0.72) were all significantly associated with a reduced likelihood of having adopted health apps. Similarly, both age and education were significant variables for predicting whether a person had adopted a mobile device, especially if that person was a college graduate (OR 3.30). Individuals with apps were significantly more likely to report intentions to improve fruit (63.8% with apps vs 58.5% without apps, P=.01) and vegetable (74.9% vs 64.3%, P<.01) consumption, physical activity (83.0% vs 65.4%, P<.01), and weight loss (83.4% vs 71.8%, P<.01). Individuals with apps were also more likely to meet recommendations for physical activity compared with those without a device or health apps (56.2% with apps vs 47.8% without apps, P<.01).ConclusionsThe main users of health apps were individuals who were younger, had more education, reported excellent health, and had a higher income. Although differences persist for gender, age, and educational attainment, many individual sociodemographic factors are becoming less potent in influencing engagement with mobile devices and health app use. App use was associated with intentions to change diet and physical activity and meeting physical activity recommendations.

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The Canadian Hypertension Education Program reviews the hypertension literature annually and provides detailed recommendations regarding hypertension diagnosis, assessment, prevention, and treatment. This report provides the updated evidence-based recommendations for 2015. This year, 4 new recommendations were added and 2 existing recommendations were modified. A revised algorithm for the diagnosis of hypertension is presented. Two major changes are proposed: (1) measurement using validated electronic (oscillometric) upper arm devices is preferred over auscultation for accurate office blood pressure measurement; (2) if the visit 1 mean blood pressure is increased but < 180/110 mm Hg, out-of-office blood pressure measurements using ambulatory blood pressure monitoring (preferably) or home blood pressure monitoring should be performed before visit 2 to rule out white coat hypertension, for which pharmacologic treatment is not recommended. A standardized ambulatory blood pressure monitoring protocol and an update on automated office blood pressure are also presented. Several other recommendations on accurate measurement of blood pressure and criteria for diagnosis of hypertension have been reorganized. Two other new recommendations refer to smoking cessation: (1) tobacco use status should be updated regularly and advice to quit smoking should be provided; and (2) advice in combination with pharmacotherapy for smoking cessation should be offered to all smokers. The following recommendations were modified: (1) renal artery stenosis should be primarily managed medically; and (2) renal artery angioplasty and stenting could be considered for patients with renal artery stenosis and complicated, uncontrolled hypertension. The rationale for these recommendation changes is discussed.