Coarse-graining the electrostatic potential via distributed multipole expansions.

ABSTRACT: Multipole expansions offer a natural path to coarse-graining the electrostatic potential. However, the validity of the expansion is restricted to regions outside a spherical enclosure of the distribution of charge and, therefore, not suitable for most applications that demand accurate representation at arbitrary positions around the molecule. We propose and demonstrate a distributed multipole expansion approach that resolves this limitation. We also provide a practical algorithm for the computational implementation of this approach. The method allows the partitioning of the charge distribution into subsystems so that the multipole expansion of each component of the partition, and therefore of their superposition, is valid outside an enclosing surface of the molecule of arbitrary shape. The

SUBMITTER: Gramada A 

PROVIDER: S-EPMC3090642 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature