Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum.

ABSTRACT: Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager [J. Am. Chem. Soc. 58, 1486 (1936)] used vacuum properties of small molecules, including polarizability, dipole moment, and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes e

SUBMITTER: Schnieders MJ 

PROVIDER: S-EPMC2430168 | biostudies-literature | 2007 Mar

REPOSITORIES: biostudies-literature