Recent Progress in the Domain Decomposition Paradigm for Implicit Solvation Models
Benjamin Stamm (Center for Computational Engineering Science, RWTH Aachen University, Aachen, Germany AND Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Germany)
Eric Cances (Ecole des ponts, Paris)
Paolo Gatto (RWTH Aachen)
Filippo Lipparini (University of Pisa)
Yvon Maday (UPMC, Paris)
Chaoyu Quan (UPMC, Paris)
From a modelling viewpoint, there are two main-ingredients for an implicit
solvation model. First, the shape of the solute’s cavity is introduced and
determines the region where the implicit solvent is present. The second
ingredient are the macroscopic properties of the solvent that are used to model
the (electrostatic) interaction between the solute and the solvent.
In this talk, we will review the latest developments of the family of domain
decomposition (dd) methods which consists of certain combinations of the cavity
and electrostatic interaction including the COSMO and PCM (models) based on the
Van der Waals cavity (ddCOSMO and ddPCM method). We also introduce a precise
mathematical description of the Solvent Excluded Surface (SES) and a
corresponding domain decomposition method (ddPCM-SES). In particular, we will
stress the modelling and algorithmic design of these methods and present some
simple numerical tests for the solvation energy computations.
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