Determination of molecular structure

Molecular Structure Determination: Convex Global Underestimation

Molecular Structure Determination on the Grid

Grids represent an emerging technology that allows geographicallyand organizationally-distributed resources (e.g., computer systems, data repositories, sensors, imaging systems, and so forth) to be linked in a fashion that is transparent to the user. The New York State Grid (NYS Grid) is an integrated computational and data grid that provides access to a wide variety of resources to users from ...

Design of a molecular support for cryo-EM structure determination.

Despite the recent rapid progress in cryo-electron microscopy (cryo-EM), there still exist ample opportunities for improvement in sample preparation. Macromolecular complexes may disassociate or adopt nonrandom orientations against the extended air-water interface that exists for a short time before the sample is frozen. We designed a hollow support structure using 3D DNA origami to protect com...

Using Xplor–NIH for NMR molecular structure determination

A deterministic global optimization approach for molecular structure determination

A deterministic global optimization algorithm is introduced for locating global mInlmUm potential energy molecular conformations. The proposed branch and bound type algorithm attains finite €-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total pot...