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Torsional anharmonicity in the conformational thermodynamics of flexible molecules

Miller, Thomas F., III and Clary, David C. (2005) Torsional anharmonicity in the conformational thermodynamics of flexible molecules. Molecular Physics, 103 (11-12). pp. 1573-1578. ISSN 0026-8976. http://resolver.caltech.edu/CaltechAUTHORS:MILmp05

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Abstract

We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC method by including the thermodynamic contributions of non-torsional vibrational modes and by affordably incorporating the ab initio calculation of conformer electronic energies, and it improves the conventional ab initio treatment of conformational thermodynamics by accounting for the anharmonicity of the torsional modes. Using previously published ab initio results and new TPIMC calculations, we apply the algorithm to the conformers of the adrenaline molecule.


Item Type:Article
Additional Information:© 2005 Taylor & Francis Group Ltd. (Received 29 December 2004; in final form 16 January 2005) TFM and DCC acknowledge fellowships from the National Science Foundation and the Leverhulme Trust, respectively. Both authors would like to thank Professor John Simons for his many insights and encouragements.
Record Number:CaltechAUTHORS:MILmp05
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:MILmp05
Alternative URL:http://dx.doi.org/10.1080/00268970500096145
Official Citation:Miller III, Thomas F. and Clary, David C. (2005) 'Torsional anharmonicity in the conformational thermodynamics of flexible molecules', Molecular Physics, 103:11, 1573 — 1578
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11065
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:25 Jun 2008
Last Modified:26 Dec 2012 10:08

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