English to French Tech/Engineering Patents DEVICE AND METHODS FOR ANALYSIS OF BIOMOLECULE STRUCTURE, DYNAMICS AND ACTIVITY

In one related embodiment, generating the predicted chemical shift set can include the steps: calculating a polynucleotide structural metric comprising atomic coordinates, stacking interactions, magnetic susceptibility, electromagnetic fields, or dihedral angles from one or more experimentally determined polynucleotide 3-D structures; using a regression algorithm to generate a set of mathematical functions or objects that describe relationships between expérimental chemical shifts and the polynucleotide structural metric of the experimentally determined 3-D polynucleotide structures;
calculating a polynucleotide structural metric for each of the theoretical structural polynucleotide 3-D models;
inputting the polynucleotide structural metric for each of the theoretical structural polynucleotide 3-D models into the set of mathematical functions or objects to generate the predicted chemical shift set. Several examples of regression algorithms are described herein.