DOI: 10.1063/1.1644800. <i>Ab initio</i> calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

10.1063/1.1644800

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

It has long been known that accurate electrostatics is a key issue for improving current force fields for large-scale biomolecular simulations. Typically, this calls for an improved and more accurate description of the molecular electrostatic potential, which eliminates the artifacts associated with current point charge-based descriptions. In turn, this involves the partitioning of the extended molecular charge distribution, so that charges and multipole moments can be assigned to different atoms. As an alternate to current approaches, we have investigated a charge partitioning scheme that is based on the maximally localized Wannier functions. This has the advantage of partitioning the charge, and placing it around the molecule in a chemically meaningful manner. Moreover, higher order multipoles may all be calculated without any undue numerical difficulties. Tests on isolated molecules and water dimers, show that the molecular electrostatic potentials generated by such a Wannier-function based approach are in excellent agreement with the density functional-based calculations.

Bibliography

Sagui, C., Pomorski, P., Darden, T. A., & Roland, C. (2004). Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations. The Journal of Chemical Physics, 120(9), 4530â4544.

Authors 4

Celeste Sagui (first)
Pawel Pomorski (additional)
Thomas A. Darden (additional)
Christopher Roland (additional)

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 20, 2004, 6:09 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:50 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 2:10 p.m.)
Issued	21 years, 6 months ago (March 1, 2004)
Published	21 years, 6 months ago (March 1, 2004)
Published Print	21 years, 6 months ago (March 1, 2004)

Funders 0

None

BibTeX

@article{Sagui_2004, title={Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1644800}, DOI={10.1063/1.1644800}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sagui, Celeste and Pomorski, Pawel and Darden, Thomas A. and Roland, Christopher}, year={2004}, month=mar, pages={4530–4544} }

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