Patent Document ID: 20040107056
Application ID: 10446171
Patent Flag: 0

Claim One:
1. A method for predicting conformation properties of polymer backbones, comprising: (1) identifying a target polymer backbone or portion thereof; (2) identifying small model compounds that have structural connectivities that are similar to structural connectivities of the target polymer backbone or portion thereof, whereby the combination of the small model compounds serve as a model of the target polymer or portion thereof; (3) calculating gradient-corrected density functional theory (“DFT”) torsional potentials for the small model compounds; (4) obtaining new torsional parameters from the DFT torsional potentials; (5) combining the new torsional parameters with other terms to form a modified (or new) force field for the target polymer backbone or portion thereof; (6) performing molecular dynamics and configurational-biased Monte Carlo (“MD/MC”) simulations using the modified force field, whereby results of the MD/MC simulations serve as predicted conformation properties of the target polymer backbone; (7) outputting the predicted conformation properties of the target polymer backbone; and (8) verifying the accuracy of the modified force field against laboratory results for the small model compounds.