Goddard, William A. and Pascal, Tod and Jaramillo-Botero, Andres and Kim, Hyungjun and Shin, Hyeyoung and Crowley, Jason and Lehtihet, David (2012) New methods for predicting structures, transformations, dynamics, and free energies of macromolecular systems. In: 244th ACS National Meeting & Exposition, August 19-23, 2012, Philadelphia, PA. http://resolver.caltech.edu/CaltechAUTHORS:20120821-142736508
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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.
|Item Type:||Conference or Workshop Item (Paper)|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||27 Aug 2012 23:21|
|Last Modified:||27 Aug 2012 23:21|
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