Continuum solvent models have been widely used in bio-molecular modeling applications. We have recently extended a numerical Poisson-Boltzmann continuum solvation model in the Amber package to allow incorporation of implicit membrane models. The implicit membrane model extends a level set-based molecular surface to include a slab-like region with a distinct dielectric for the numerical solvers. The model also allows for exclusion of solvent channels to model trans-membrane solvent or ion channel proteins. The existing numerical solvers have also been extended to provide solutions for systems with periodic boundary conditions in order to alleviate possible artifacts in modeling the implicit membrane. Finally, output of the potential and level set surface as DX formatted volumetric grid data will allow users to visualize results using external 3D visualization software. Figure 1. <img src='https://acs-archive-assets2.s3.amazonaws.com/239nm/uploads/9152__figure1_.jpg' alt='' />

Numerical Poisson-Boltzmann model for continuum membrane systems

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.