Patent ID: 7590517

Claim:
A method for predicting conformations 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) computing gradient-corrected density functional theory (“DFT”) torsional potentials for the small model compounds; (4) obtaining torsional parameters from the DFT torsional potentials; (5) combining the torsional parameters with other terms to form a force field for the target polymer backbone or portion thereof; (6) performing molecular dynamics and configurational-biased Monte Carlo (“MD/MC”) simulations using the force field, whereby results of the MD/MC simulations serve as predicted conformations of the target polymer backbone; (7) outputting the predicted conformations of the target polymer backbone to a computer's memory; (8) verifying the accuracy of the force field against laboratory results for the small model compounds; (9) repeating steps (1) through (8) for one or more additional target polymer backbones or portions thereof; (10) using the predicted conformation for the target polymer backbones to select one or more of the target polymer backbones as candidate amphiphilic polymer backbones for synthesis; and (11) outputting the one or more target polymer backbones from step (10) to a display or in a user-readable format, wherein each of steps (1)-(11) is performed on a suitably programmed computer.