Robust Automated Truncation Point Selection for Molecular Simulations.

Quantities calculated from molecular simulations are often subject to an initial bias due to unrepresentative starting configurations. Initial data are usually discarded to reduce bias. Chodera's method for automated truncation point selection [J.

Using Sudden Unexpected Infant Death-Case Registry Data to Drive Prevention.

Sudden unexpected infant death (SUID) is a major contributor to infant death and a persistent public health issue. After an initial decline after the 1994 "Back to Sleep" campaign, SUID numbers plateaued. Currently, ∼10 infants die suddenly and unexpectedly each day in the United States.

Adverse Childhood Events Significantly Impact Depression and Mental Distress in Adults with a History of Cancer.

Adverse childhood experiences (ACEs) are linked to a heightened risk of depression. We explored the relationship between ACEs and both depression and mental distress among cancer survivors. This was a cross-sectional analysis using the 2022 Behavioral Risk Factor Surveillance System database of cancer survivors aged ≥18 (n = 14,132).

Robust organ size in Arabidopsis is primarily governed by cell growth rather than cell division patterns.

Organ sizes and shapes are highly reproducible, or robust, within a species and individuals. Arabidopsis thaliana sepals, which are the leaf-like organs that enclose flower buds, have consistent size and shape, indicating robust development. Cell growth is locally heterogeneous due to intrinsic and extrinsic noise.

Automated Adaptive Absolute Binding Free Energy Calculations.

Alchemical absolute binding free energy (ABFE) calculations have substantial potential in drug discovery, but are often prohibitively computationally expensive. To unlock their potential, efficient automated ABFE workflows are required to reduce both computational cost and human intervention. We present a fully automated ABFE workflow based on the automated selection of λ windows, the ensemble-based detection of equilibration, and the adaptive allocation of sampling time based on inter-replicate statistics.