Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3511297
Keywords
-
Funding
- NSF [CHE-0748448]
- Ohio Supercomputer Center [PAS-0291]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0748448] Funding Source: National Science Foundation
Ask authors/readers for more resources
Polarizable continuum models (PCMs) are a widely used family of implicit solvent models based on reaction-field theory and boundary-element discretization of the solute/continuum interface. An often overlooked aspect of these theories is that discretization of the interface typically does not afford a continuous potential energy surface for the solute. In addition, we show that discretization can lead to numerical singularities and violations of exact variational conditions. To fix these problems, we introduce the switching/Gaussian (SWIG) method, a discretization scheme that overcomes several longstanding problems with PCMs. Our approach generalizes a procedure introduced by York and Karplus [J. Phys. Chem. A 103, 11060 (1999)], extending it beyond the conductor-like screening model. Comparison to other purportedly smooth PCM implementations reveals certain artifacts in these alternative approaches, which are avoided using the SWIG methodology. The versatility of our approach is demonstrated via geometry optimizations, vibrational frequency calculations, and molecular dynamics simulations, for solutes described using quantum mechanics and molecular mechanics. (C) 2010 American Institute of Physics. [doi:10.1063/1.3511297]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available