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Cacelli I, Prampolini G. Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations. J Chem Theory Comput. 2007;3(5):1803-17doi: 10.1021/ct700113h.
Cacelli, I., & Prampolini, G. (2007). Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations. Journal of chemical theory and computation, 3(5), 1803-17. https://doi.org/10.1021/ct700113h
Cacelli, Ivo, and Prampolini, Giacomo. "Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations." Journal of chemical theory and computation vol. 3,5 (2007): 1803-17. doi: https://doi.org/10.1021/ct700113h
Cacelli I, Prampolini G. Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations. J Chem Theory Comput. 2007 Sep;3(5):1803-17. doi: 10.1021/ct700113h. PMID: 26627623.
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J Chem Theory Comput. 2007 Sep;3(5):1803-17. doi: 10.1021/ct700113h.

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations.

Journal of chemical theory and computation

Ivo Cacelli, Giacomo Prampolini

Affiliations

  1. Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.

PMID: 26627623 DOI: 10.1021/ct700113h

Abstract

The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the united atom approach or other coarse grained models. The proposed method is tested and validated by performing molecular dynamics simulations on several different molecules, comparing the results with literature force fields and relevant experimental data. Particular emphasis is given to the united atom approach for flexible molecules characterized by "soft" torsional potentials which are known to retain a high degree of chemical specificity.

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