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Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. J Chem Theory Comput. 2011;7(11):3711-24doi: 10.1021/ct200376z.
Lipparini, F., & Barone, V. (2011). Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. Journal of chemical theory and computation, 7(11), 3711-24. https://doi.org/10.1021/ct200376z
Lipparini, Filippo, and Barone, Vincenzo. "Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation." Journal of chemical theory and computation vol. 7,11 (2011): 3711-24. doi: https://doi.org/10.1021/ct200376z
Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. J Chem Theory Comput. 2011 Nov 08;7(11):3711-24. doi: 10.1021/ct200376z. Epub 2011 Sep 29. PMID: 26598266.
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J Chem Theory Comput. 2011 Nov 08;7(11):3711-24. doi: 10.1021/ct200376z. Epub 2011 Sep 29.

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

Journal of chemical theory and computation

Filippo Lipparini, Vincenzo Barone

Affiliations

  1. Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126 Pisa, Italy.

PMID: 26598266 DOI: 10.1021/ct200376z

Abstract

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.

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