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

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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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.


Item Type:Conference or Workshop Item (Paper)
Record Number:CaltechAUTHORS:20120821-142736508
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120821-142736508
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33414
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Aug 2012 23:21
Last Modified:27 Aug 2012 23:21

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