METHODS, SYSTEMS, AND COMPUTER PROGRAM PRODUCTS FOR COMPUTATIONAL ANALYSIS AND DESIGN OF AMPHIPHILIC POLYMERS

摘要

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 informatio n for potential polymers. The predicted conformational information is then use d to select one or more of the target polymer backbones as candidate amphiphil ic polymer backbones for synthesis.