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Polarization effects in molecular mechanical force fields

Cieplak, Piotr ; Dupradeau, François-Yves ; Duan, Yong ; Wang, Junmei

Journal of physics. Condensed matter, 2009-08, Vol.21 (33), p.333102-333102 (21) [Periódico revisado por pares]

Bristol: IOP Publishing

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Título:
Polarization effects in molecular mechanical force fields
Autor: Cieplak, Piotr ; Dupradeau, François-Yves ; Duan, Yong ; Wang, Junmei
Assuntos: Atomic and molecular collision processes and interactions ; Atomic and molecular physics ; Exact sciences and technology ; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions ; Intermolecular and atom-molecule potentials and forces ; Physics
É parte de: Journal of physics. Condensed matter, 2009-08, Vol.21 (33), p.333102-333102 (21)
Notas: ObjectType-Article-2
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Descrição: The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.
Editor: Bristol: IOP Publishing
Idioma: Inglês

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Polarization effects in molecular mechanical force fields

Cieplak, Piotr ; Dupradeau, François-Yves ; Duan, Yong ; Wang, Junmei

Bristol: IOP Publishing

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