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Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations

We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para‐nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion co...

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Detalles Bibliográficos
Autores principales: Schröder, Heiner, Schwabe, Tobias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5094558/
https://www.ncbi.nlm.nih.gov/pubmed/27317509
http://dx.doi.org/10.1002/jcc.24425
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author Schröder, Heiner
Schwabe, Tobias
author_facet Schröder, Heiner
Schwabe, Tobias
author_sort Schröder, Heiner
collection PubMed
description We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para‐nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion coefficients correlate well with those obtained via the LoProp method. We show that these polarizabilities in conjunction with appropriately derived point charges are in good agreement with calculations employing static multipole moments up to quadrupoles and anisotropic polarizabilities for both computed systems. The (partial) use of these easily‐accessible parameters drastically reduces the computational effort to obtain accurate embedding potentials especially for proteins. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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spelling pubmed-50945582016-11-09 Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations Schröder, Heiner Schwabe, Tobias J Comput Chem Full Papers We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para‐nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion coefficients correlate well with those obtained via the LoProp method. We show that these polarizabilities in conjunction with appropriately derived point charges are in good agreement with calculations employing static multipole moments up to quadrupoles and anisotropic polarizabilities for both computed systems. The (partial) use of these easily‐accessible parameters drastically reduces the computational effort to obtain accurate embedding potentials especially for proteins. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. John Wiley and Sons Inc. 2016-06-18 2016-08-15 /pmc/articles/PMC5094558/ /pubmed/27317509 http://dx.doi.org/10.1002/jcc.24425 Text en © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial (http://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Full Papers
Schröder, Heiner
Schwabe, Tobias
Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title_full Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title_fullStr Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title_full_unstemmed Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title_short Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
title_sort efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
topic Full Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5094558/
https://www.ncbi.nlm.nih.gov/pubmed/27317509
http://dx.doi.org/10.1002/jcc.24425
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