Drivers of mortality in COVID ARDS depend on patient sub-type.

The most common cause of death in people with COVID-19 is Acute Respiratory Distress Syndrome (ARDS). Prior studies have demonstrated that ARDS is a heterogeneous syndrome and have identified ARDS sub-types (phenoclusters). However, non-COVID-19 ARDS phenoclusters do not clearly apply to COVID-19 ARDS patients.

Temperature Dependence of Static Structure Factor Peak Intensities for a Pyrrolidinium-Based Ionic Liquid.

Static structure factors ( S( q)) for many ionic liquids show low-wavenumber peaks whose intensities increase with increasing temperature. The greater peak intensities might seem to imply increasing intermediate-range order with increasing temperature. Molecular dynamics (MD) simulations for a representative ionic liquid, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide (CCpyrrTFSI), were used to calculate S( q) and partial S( q) (cation-cation, anion-anion, and cation-anion) at 298, 363, and 500 K.

Problems of robustness in Poisson-Boltzmann binding free energies.

Although models based on the Poisson–Boltzmann (PB) equation have been fairly successful at predicting some experimental quantities, such as solvation free energies (ΔG), these models have not been consistently successful at predicting binding free energies (ΔΔG). Here we found that ranking a set of protein–protein complexes by the electrostatic component (ΔΔGel) of ΔΔG was more difficult than ranking the same molecules by the electrostatic component (ΔGel) of ΔG. This finding was unexpected because ΔΔGel can be calculated by combining estimates of ΔGel for the complex and its components with estimates of the ΔΔGel in vacuum.

Features of CPB: a Poisson-Boltzmann solver that uses an adaptive Cartesian grid.

The capabilities of an adaptive Cartesian grid (ACG)-based Poisson-Boltzmann (PB) solver (CPB) are demonstrated. CPB solves various PB equations with an ACG, built from a hierarchical octree decomposition of the computational domain. This procedure decreases the number of points required, thereby reducing computational demands.