Document Type
Article
Publication Date
3-1-2003
Publication Title
Internet Electronic Journal of Molecular Design
Abstract
The paper presents the theoretical framework for the development of a new solvent boundary method for computer simulations and its possible application to the simulation of nitric oxide synthase. Different approaches for the construction of a solvent boundary potential are reviewed and their strengths and weaknesses are discussed. A new solvent boundary potential is proposed which combines the mean field force approximation with the Green's function approach for treating long-range electrostatic interactions, and introduces a novel strategy to treat electrostriction effects due to ions crossing the solvent boundary. Finally, a series of computational tests are devised in order to assess the validity and efficiency of the new solvent boundary potential.
Recommended Citation
Gogonea, Valentin, "The Solvent Boundary Potential: A New Approach for Computer Simulation of Large Systems" (2003). Chemistry Faculty Publications. 333.
https://engagedscholarship.csuohio.edu/scichem_facpub/333
Version
Publisher's PDF
Volume
2
Issue
3
