Interactive Flexible-Receptor Molecular Docking in Virtual Reality Using DockIT.

Interactive docking enables the user to guide and control the docking of two biomolecules into a binding pose. It is of particular use when the binding site is known and is thought to be applicable to structure-based drug design (SBDD) and educating students about biomolecular interactions. For SBDD, it enables expertise and intuition to be brought to bear in the drug design process.

DockIT: a tool for interactive molecular docking and molecular complex construction.

Summary: DockIT is a tool that has a unique set of physical and graphical features for interactive molecular docking. It enables the user to bring a ligand and a receptor into a docking pose by controlling relative position and orientation, either with a mouse and keyboard, or with a haptic device. Atomic interactions are modelled using molecular dynamics-based force-fields with the force on the ligand being felt on a haptic device.

Combining computer vision and deep learning to enable ultra-scale aerial phenotyping and precision agriculture: A case study of lettuce production.

Aerial imagery is regularly used by crop researchers, growers and farmers to monitor crops during the growing season. To extract meaningful information from large-scale aerial images collected from the field, high-throughput phenotypic analysis solutions are required, which not only produce high-quality measures of key crop traits, but also support professionals to make prompt and reliable crop management decisions. Here, we report AirSurf, an automated and open-source analytic platform that combines modern computer vision, up-to-date machine learning, and modular software engineering in order to measure yield-related phenotypes from ultra-large aerial imagery.

Haptic-Assisted Interactive Molecular Docking Incorporating Receptor Flexibility.

Haptic-assisted interactive docking tools immerse the user in an environment where intuition and knowledge can be used to help guide the docking process. Here we present such a tool where the user "holds" a rigid ligand via a haptic device through which they feel interaction forces with a flexible receptor biomolecule. To ensure forces transmitted through the haptic device are smooth and stable, they must be updated at a rate greater than 500 Hz.

A Striking Confluence Between Theory and Observations of High-Mass X-ray Binary Pulsars.

We analyse the most powerful X-ray outbursts from neutron stars in ten Magellanic high-mass X-ray binaries and three pulsating ultraluminous X-ray sources. Most of the outbursts rise to which is about the level of the Eddington luminosity, while the rest and more powerful outbursts also appear to recognize that limit when their emissions are assumed to be anisotropic and beamed toward our direction. We use the measurements of pulsar spin periods and their derivatives to calculate the X-ray luminosities in their faintest accreting ("propeller") states.