AutoProcess:Automated strategy calculation, data processing & structure solution

Automated protein structure calculation from NMR data.

Current software is almost at the stage to permit completely automatic structure determination of small proteins of <15 kDa, from NMR spectra to structure validation with minimal user interaction. This goal is welcome, as it makes structure calculation more objective and therefore more easily validated, without any loss in the quality of the structures generated. Moreover, it releases expert sp...

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient...

Mathematical methods of data processing in the formation and evaluation of sectoral structure in agricultural enterprises

The sectoral structure of most agricultural enterprises is unbalanced and uncoordinated, which underlies the need in deepened research of its improvement. This paper is dedicated to the formation and evaluation of the sectoral structure with the use of mathematical methods of data processing. Mathematical economic modeling based on optimization and simulation models has been applied for the for...

CALCULATION OF RESIDUAL VOLUME BY SPIROMETRIC DATA

 ABSTRACT Background: The current practice to measure RV is either by BPG or helium dilution methods which may not be available in all clinics due to their cost. Methods: This paper outlines a method for both direct and indirect calculation of RV via PFT with acceptable sensitivity (81 %, 60% ), specificity (71 %, 94%) and validity (76%, 78%) for obstructive and restrictive lung disease respect...

Structure calculation of biological macromolecules from NMR data.