Levi C. T. Pierce

TL;DR: An approach to designing tight-binding ligands with a substantial reduction in false positives relative to compounds synthesized on the basis of other computational or medicinal chemistry approaches is reported, demonstrating the robustness and broad range of applicability of this approach, which can be used to drive decisions in lead optimization.

TL;DR: This work critically assesses the ability of the all-atom enhanced sampling method accelerated molecular dynamics (aMD) to investigate conformational changes in proteins that typically occur on the millisecond time scale and combines aMD with the inherent power of graphics processor units (GPUs) and applies the implementation to the bovine pancreatic trypsin inhibitor.

TL;DR: In this paper, the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage were systematically compared.

TL;DR: This work reports on the sequencing of 10,545 human genomes at 30×–40× coverage with an emphasis on quality metrics and novel variant and sequence discovery and concludes that high-coverage genome sequencing provides accurate detail on human variation for discovery and clinical applications.

TL;DR: The results suggest that A-AIMD is a useful addition to existing methods for enhanced conformational and phase-space sampling in solution and does not require the user to define a set of collective variables that can capture all the low-energy minima on the potential energy surface.