Efficient mesh refinement for the Poisson‐Boltzmann equation with boundary elements

The Poisson‐Boltzmann equation is a widely used model to study electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate representations of the solute, which is usually a complicated geometry....

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of computational chemistry 2021-05, Vol.42 (12), p.855-869
Hauptverfasser:	Ramm, Vicente, Chaudhry, Jehanzeb H., Cooper, Christopher D.
Format:	Artikel
Sprache:	eng
Schlagworte:	adaptive mesh refinement Boltzmann transport equation boundary element method Computer graphics Electrostatics Error reduction Finite element method Free energy goal‐oriented adjoint‐based error estimation Grid refinement (mathematics) implicit solvent Mathematical analysis Poisson‐Boltzmann Solvation
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!