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Minimal parameter implicit solvent model for ab initio electronic-structure calculations

Minimal parameter implicit solvent model for ab initio electronic-structure calculations
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.


43001
Dziedzic, J.
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Helal, H. H.
7ef68c29-0fbe-4e04-90b0-3ed977a7898a
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A. A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M. C.
166d8454-aa44-452d-a973-cbebd24e569e
Dziedzic, J.
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Helal, H. H.
7ef68c29-0fbe-4e04-90b0-3ed977a7898a
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A. A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M. C.
166d8454-aa44-452d-a973-cbebd24e569e

Dziedzic, J., Helal, H. H., Skylaris, C.-K., Mostofi, A. A. and Payne, M. C. (2011) Minimal parameter implicit solvent model for ab initio electronic-structure calculations. Europhysics Letters, 95 (4), 43001. (doi:10.1209/0295-5075/95/43001).

Record type: Article

Abstract

We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.


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Published date: 27 July 2011
Organisations: Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 336976
URI: http://eprints.soton.ac.uk/id/eprint/336976
PURE UUID: 1716a421-b1b9-4c93-8abc-83b4d5f251b1
ORCID for J. Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X
ORCID for C.-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

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Date deposited: 12 Apr 2012 14:17
Last modified: 29 Oct 2019 01:48

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