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Parametric representation of molecular surfaces

Bugeanu, Monica and Harbrecht, Helmut. (2018) Parametric representation of molecular surfaces. Preprints Fachbereich Mathematik, 2018 (04).

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Abstract

This article is dedicated to the computation of a parametric representation of solvent excluded surfaces and isosurfaces by smooth four-sided patches. Such surface representations allow for the isoparametric discretization of the boundary integral equations which arise from solvation continuum models. Thus, higher-order ansatz functions can be applied in the boundary element method that is commonly used to solve the underlying equations, yielding a more accurate approximation of the sought apparent surface charge. Numerical results are reported to illustrate the approach.
Faculties and Departments:05 Faculty of Science > Departement Mathematik und Informatik > Mathematik > Computational Mathematics (Harbrecht)
12 Special Collections > Preprints Fachbereich Mathematik
UniBasel Contributors:Bugeanu, Monica and Harbrecht, Helmut
Item Type:Preprint
Publisher:Universität Basel
Language:English
Last Modified:17 Apr 2019 19:41
Deposited On:28 Mar 2019 09:51

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