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Polarizable force fields based on physical models and quantum chemical calculations

Journal Article


Abstract


  • Nonpolarizable force fields cannot guarantee the accurate calculation of optical dielectric constants. The parameterization of polarizable FFs is not trivial, but electrostatics approaches, like the FQ model, Drude model, and the ID model, as well as fragment-based low-scaling QM methods show great potential in the hands of the community of developers.This perspective gives a brief overview of recent developments of the polarizable force fields (FFs)-a kind of specific FF method that includes polarization effect into conventional molecular mechanics. The commonly adopted polarizable models, that is, the fluctuating charge model, Drude model, and the inducible dipole model are expatiated. Taking advantage of the recent development of computational techniques and fragment-based low-scaling quantum mechanics (QM) methods, QM-based polarizable FFs appeared and particularly aroused great interest in biological systems. Current applications and limitations of several models are discussed. Opportunities and challenges for future development are also addressed.

Authors


  •   Wang, Xingyong
  •   Yan, Tianying (external author)
  •   Ma, Jing (external author)

Publication Date


  • 2015

Geographic Focus


Citation


  • Wang, X., Yan, T. & Ma, J. (2015). Polarizable force fields based on physical models and quantum chemical calculations. International Journal of Quantum Chemistry, 115 (9), 545-549.

Scopus Eid


  • 2-s2.0-84924801365

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/3911

Has Global Citation Frequency


Number Of Pages


  • 4

Start Page


  • 545

End Page


  • 549

Volume


  • 115

Issue


  • 9

Place Of Publication


  • United States

Abstract


  • Nonpolarizable force fields cannot guarantee the accurate calculation of optical dielectric constants. The parameterization of polarizable FFs is not trivial, but electrostatics approaches, like the FQ model, Drude model, and the ID model, as well as fragment-based low-scaling QM methods show great potential in the hands of the community of developers.This perspective gives a brief overview of recent developments of the polarizable force fields (FFs)-a kind of specific FF method that includes polarization effect into conventional molecular mechanics. The commonly adopted polarizable models, that is, the fluctuating charge model, Drude model, and the inducible dipole model are expatiated. Taking advantage of the recent development of computational techniques and fragment-based low-scaling quantum mechanics (QM) methods, QM-based polarizable FFs appeared and particularly aroused great interest in biological systems. Current applications and limitations of several models are discussed. Opportunities and challenges for future development are also addressed.

Authors


  •   Wang, Xingyong
  •   Yan, Tianying (external author)
  •   Ma, Jing (external author)

Publication Date


  • 2015

Geographic Focus


Citation


  • Wang, X., Yan, T. & Ma, J. (2015). Polarizable force fields based on physical models and quantum chemical calculations. International Journal of Quantum Chemistry, 115 (9), 545-549.

Scopus Eid


  • 2-s2.0-84924801365

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/3911

Has Global Citation Frequency


Number Of Pages


  • 4

Start Page


  • 545

End Page


  • 549

Volume


  • 115

Issue


  • 9

Place Of Publication


  • United States