New methods for predicting structures, transformations, dynamics, and free energies of macromolecular systems

Abstract

Using force fields trained using the new quantum mechanics (QM) methods (XYGJ-OS and PBE-ulg), we have developed new strategies to predict equil. conformations of macromol. systems.We have also developed new methods to ext. the thermodn. properties (entropies and free energies) for individual parts of heterogeneous composites and to follow these changes as the system transforms between various phases.We will report applications of these methods to a variety of polymer and macromol. systems.