Equilibrium sampling approach to the interpretation of electron density maps.

Numerical Study of Non - Equilibrium Air Dissociation For Calculation of Electron Density in Hypersonic Flow

Creating protein models from electron-density maps using particle-filtering methods

MOTIVATION One bottleneck in high-throughput protein crystallography is interpreting an electron-density map, that is, fitting a molecular model to the 3D picture crystallography produces. Previously, we developed ACMI (Automatic Crystallographic Map Interpreter), an algorithm that uses a probabilistic model to infer an accurate protein backbone layout. Here, we use a sampling method known as p...

Hölder continuity of solution maps to a parametric weak vector equilibrium problem

In this paper, by using a new concept of strong convexity, we obtain sufficient conditions for Holder continuity of the solution mapping for a parametric weak vector equilibrium problem in the case where the solution mapping is a general set-valued one. Without strong monotonicity assumptions, the Holder continuity for solution maps to parametric weak vector optimization problems is discussed.

A probabilistic approach to protein backbone tracing in electron density maps

One particularly time-consuming step in protein crystallography is interpreting the electron density map; that is, fitting a complete molecular model of the protein into a 3D image of the protein produced by the crystallographic process. In poor-quality electron density maps, the interpretation may require a significant amount of a crystallographer's time. Our work investigates automating the t...

On the interpretation of electron microscopic maps of biological macromolecules.

The images of flash-frozen biological macromolecules produced by cryo-electron microscopy (EM) can be used to generate accurate, three-dimensional, electric potential maps for these molecules that resemble X-ray-derived electron density maps. However, unlike electron density maps, electric potential maps can include negative features that might for example represent the negatively charged, back...