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Wavelet BEM on molecular surfaces: solvent excluded surfaces

Harbrecht, Helmut and Randrianarivony, Maharavo. (2011) Wavelet BEM on molecular surfaces: solvent excluded surfaces. Computing, Vol. 92, H. 4. pp. 335-364.

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Official URL: http://edoc.unibas.ch/dok/A5848445

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Abstract

The present paper is concerned with the rapid solution of a boundary integral equation for the apparent surface charge which arises from solvation continuum models. In order to apply the wavelet Galerkin scheme the molecular surface needs to be represented as a parametric surface consisting of smooth four-sided patches. We develop an algorithm which decomposes a solvent excluded surface into a set of globally continuous four-sided NURBS patches. Numerical experiments are carried out to demonstrate the feasibility and scope of the present approach. The present paper is concerned with the rapid solution of a boundary integral equation for the apparent surface charge which arises from solvation continuum models. In order to apply the wavelet Galerkin scheme the molecular surface needs to be represented as a parametric surface consisting of smooth four-sided patches. We develop an algorithmwhich decomposes a solvent excluded surface into a set of globally continuous four-sided NURBS patches. Numerical experiments are carried out to demonstrate the feasibility and scope of the present approach.
Faculties and Departments:05 Faculty of Science > Departement Mathematik und Informatik > Mathematik > Computational Mathematics (Harbrecht)
UniBasel Contributors:Harbrecht, Helmut
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:Springer
ISSN:0010-485X
Note:Publication type according to Uni Basel Research Database: Journal article
Last Modified:08 Jun 2012 06:56
Deposited On:08 Jun 2012 06:48

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