NDLI: Isotropic periodic sum of electrostatic interactions for polar systems.

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Isotropic periodic sum of electrostatic interactions for polar systems.

Content Provider	Europe PMC
Author	Wu, Xiongwu Brooks, Bernard R.
Copyright Year	2009
Abstract	Isotropic periodic sum (IPS) is a method to calculate long-range interactions based on homogeneity of simulation systems. Long-range interactions are represented by interactions with isotropic periodic images of a defined local region and can be reduced to short ranged IPS potentials. The original electrostatic three-dimensional (3D)-IPS potential was derived based on a nonpolar homogeneous approximation and its application is limited to nonpolar or weak polar systems. This work derived a polar electrostatic 3D-IPS potential based on polar interactions. For the convenience of application, polynomial functions with rationalized coefficients are proposed for electrostatic and Lennard-Jones 3D-IPS potentials. Model systems of various polarities and several commonly used solvent systems are simulated to evaluate the 3D-IPS potentials. It is demonstrated that for polar systems the polar electrostatic 3D-IPS potential has much improved accuracy as compared to the nonpolar 3D-IPS potential. For homogeneous systems, the polar electrostatic 3D-IPS potential with a local region radius or cutoff distance of as small as 10 Å can satisfactorily reproduce energetic, structural, and dynamic properties from the particle-meshed-Ewald method. For both homogeneous and heterogeneous systems, the 3D-IPS∕discrete fast Fourier transform method using either the nonpolar or the polar electrostatic 3D-IPS potentials results in very similar simulation results.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC2723922&blobtype=pdf
ISSN	00219606
Volume Number	131
DOI	10.1063/1.3160730
PubMed Central reference number	PMC2723922
Issue Number	2
PubMed reference number	19603970
Journal	The Journal of Chemical Physics [J Chem Phys]
e-ISSN	10897690
Language	English
Publisher	American Institute of Physics
Publisher Date	2009-07-01
Access Restriction	Open
Rights License	Copyright © 2009 American Institute of Physics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

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