publication . Article . Other literature type . 2009

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Christopher J. Cramer; Donald G Truhlar;
Open Access
  • Published: 07 May 2009 Journal: The Journal of Physical Chemistry B, volume 113, pages 6,378-6,396 (issn: 1520-6106, eissn: 1520-5207, Copyright policy)
  • Publisher: American Chemical Society (ACS)
Abstract
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute−solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (i...
Subjects
arXiv: Physics::Chemical PhysicsQuantitative Biology::Biomolecules
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