Imran S. Haque

TL;DR: It is shown that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions.

TL;DR: The potential of liquid biopsies is highlighted by studies that show they can track the evolutionary dynamics and heterogeneity of tumours and can detect very early emergence of therapy resistance, residual disease and recurrence, but their analytical validity and clinical utility must be rigorously demonstrated before this potential can be realized.

TL;DR: WILDS is presented, a benchmark of in-the-wild distribution shifts spanning diverse data modalities and applications, and is hoped to encourage the development of general-purpose methods that are anchored to real-world distribution shifts and that work well across different applications and problem settings.

TL;DR: An improved protocol for constructing Markov State Models from molecular dynamics simulations is described, which leads to significant increases in model accuracy, as assessed by the ability to recapitulate equilibrium and kinetic properties of reference systems.

TL;DR: This study of a large, ethnically diverse clinical sample provides the most accurate measurements to date of carrier frequencies for hundreds of recessive alleles and provides support for a pan-ethnic screening paradigm that minimizes the use of “racial” categories by the physician, as recommended by recent guidelines.