US 7,590,517 B2 · Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers

Abstract

Methods, systems, and computer program products for computational polymer processing including, without limitation, computational amphiphilic polymer design, conformational energy minimization, generation and refinement of torsional parameters for sub-units of potential polymers, generation of modified force field parameters, and prediction of conformational information for potential polymers. A target polymer backbone or portion thereof is identified. Small model compounds that have structural connectivities that are similar to structural connectivities of the target polymer backbone or portion thereof, are identified, whereby the combination of the small model compounds serve as a model of the target polymer or portion thereof. Gradient-corrected density functional theory (“DFT”) torsional potentials are calculated for the small model compounds, wherein energies are calculated at unconstrained and constrained geometries of the selected small model compounds. New torsional parameters are then obtained from the DFT torsional potentials. The new torsional parameters are combined with other terms to form a modified (or new) force field for the target polymer backbone or portion thereof. Molecular dynamics and configurational-biased Monte Carlo (“MD/MC”) simulations are performed using the modified force field, whereby results of the MD/MC simulations serve as predicted conformation properties of the target polymer backbone. The predicted conformation properties for the multiple target polymer backbones are then used to select one or more of the target polymer backbones as candidate amphiphilic polymer backbones for synthesis.

Claims11

Dependent claims

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.

9 more elements

A computer program product comprising a removable storage unit or a hard disk installed in a hard disk drive having computer program logic stored therein, said computer program logic enabling a computer system to predict conformations of polymer backbones, said computer program logic comprising:

a first function that causes the computer system to identify a target polymer backbone or portion thereof;
a second function that causes the computer system to identify 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;
a third function that causes the computer system to calculate gradient-corrected density functional theory (“DFT”) torsional potentials for the small model compounds;
a fourth function that causes the computer system to obtain torsional parameters from the DFT torsional potentials;
a fifth function that causes the computer system to combine the torsional parameters with other terms to form a force field for the target polymer backbone or portion thereof;
a sixth function that causes the computer system to perform 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;
a seventh function that causes the computer system to output the predicted conformations of the target polymer backbone;
an eighth function that causes the computer system to verify the accuracy of the modified force field against laboratory results for the small model compounds;
a ninth function that causes the computer system to use the predicted conformations for the target polymer backbones to select one or more of the target polymer backbones as candidate amphiphilic polymer backbones for synthesis;
and
a tenth function outputting the one or more target polymer backbones from the previous function of the computer system to a display or in a user-readable format.

8 more elements

Dependencies are inferred from the claim text.

Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers

Life of this patent

Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers

Life of this patent

Abstract

Claims11