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Fattebert JL, Law RJ, Bennion B, et al. Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems. J Chem Theory Comput. 2009;5(9):2257-64doi: 10.1021/ct900209y.
Fattebert, J. L., Law, R. J., Bennion, B., Lau, E. Y., Schwegler, E., & Lightstone, F. C. (2009). Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems. Journal of chemical theory and computation, 5(9), 2257-64. https://doi.org/10.1021/ct900209y
Fattebert, J-L, et al. "Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems." Journal of chemical theory and computation vol. 5,9 (2009): 2257-64. doi: https://doi.org/10.1021/ct900209y
Fattebert JL, Law RJ, Bennion B, Lau EY, Schwegler E, Lightstone FC. Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems. J Chem Theory Comput. 2009 Sep 08;5(9):2257-64. doi: 10.1021/ct900209y. PMID: 26616612.
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J Chem Theory Comput. 2009 Sep 08;5(9):2257-64. doi: 10.1021/ct900209y.

Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems.

Journal of chemical theory and computation

J-L Fattebert, R J Law, B Bennion, E Y Lau, E Schwegler, F C Lightstone

Affiliations

  1. Center for Applied Scientific Computing, and Physical & Life Sciences, Lawrence Livermore National Laboratory, Livermore, California 94551.

PMID: 26616612 DOI: 10.1021/ct900209y

Abstract

We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with full QM calculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.

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