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Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework.

ABSTRACT: We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find a very good correlation of the polarization energies computed for the Minnesota solvation database.

SUBMITTER: Gerez S GA

PROVIDER: S-EPMC10100532 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework.

Gerez S Gabriel A GA Di Remigio Eikås Roberto R Jensen Stig Rune SR Bjørgve Magnar M Frediani Luca L

Journal of chemical theory and computation 20230318 7

We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The mo ...[more]

PMID: 36933225

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