Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina.

ReaxFF is a computationally efficient model for reactive molecular dynamics simulations that has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be (re)optimized, for which one defines a set of training data that the new ReaxFF parameters should reproduce. ReaxFF training sets typically contain diverse properties with different units, some of which are more abundant (by orders of magnitude) than others.

Intraspecific demographic and trait responses to environmental change drivers are linked in two species of ciliate.

Background: Over the past decade, theory and observations have suggested intraspecific variation, trait-based differences within species, as a buffer against biodiversity loss from multiple environmental changes. This buffering effect can only occur when different populations of the same species respond differently to environmental change. More specifically, variation of demographic responses fosters buffering of demography, while variation of trait responses fosters buffering of functioning.

Omega-3 carboxylic acids in patients with severe hypertriglyceridemia: EVOLVE II, a randomized, placebo-controlled trial.

Background: Adult patients with severe hypertriglyceridemia (SHTG) are at increased risk of developing acute pancreatitis and cardiovascular disease. Omega-3 carboxylic acids (OM3-CA) are approved for treatment as an adjunct to diet to reduce triglyceride (TG) concentrations in patients with SHTG.

Objective: The aim of the study was to assess efficacy and safety of the intermediate dose of OM3-CA (2 g daily), compared with olive oil 2 g daily, in reducing serum TG and lipid concentrations in patients with SHTG.

First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO.

The design of innovative combustion processes relies on a comprehensive understanding of biodiesel oxidation kinetics. The present study aims at unraveling the reaction mechanism involved in the epoxidation of a realistic biodiesel surrogate, methyl trans-3-hexenoate, by hydroperoxy radicals using a bottom-up theoretical kinetics methodology. The obtained rate constants are in good agreement with experimental data for alkene epoxidation by HO.

Cardiovascular safety assessment of pramlintide in type 2 diabetes: results from a pooled analysis of five clinical trials.

Background: This report evaluated the cardiovascular safety of the amylin analog pramlintide-an existing diabetes injectable treatment-by comparing relevant cardiovascular adverse events (AEs) reported in previous phase 3 and 4 clinical trials among patients receiving pramlintide and those receiving control treatments.

Methods: Cardiovascular safety of pramlintide was assessed using accepted regulatory medical definitions of AEs reported in five randomized, controlled phase 3 and 4 trials of 16-52 weeks' duration in adults with type 2 diabetes. The original trials compared pramlintide (90-120 mcg twice daily or 30-150 mcg three times daily) with placebo (four studies) or a mealtime rapid-acting insulin analog (one study).