A smoothly decoupled particle interface: New methods for coupling explicit and implicit solvent

• Published in: The Journal of chemical physics 2011-06, Vol.134 (21), p.214103-214103-13
• Main Authors: Wagoner, Jason A., Pande, Vijay S.
• Format: Article
• Language: English
• Subjects: Algorithms; Computer Simulation; Energy Transfer; Models, Chemical; Solvents - chemistry; Theoretical Methods and Algorithms; Thermodynamics; Water - chemistry
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.3595262

A common theme of studies using molecular simulation is a necessary compromise between computational efficiency and resolution of the forcefield that is used. Significant efforts have been directed at combining multiple levels of granularity within a single simulation in order to maintain the efficiency of coarse-grained models, while using finer resolution in regions where such details are expected to play an important role. A specific example of this paradigm is the development of hybrid solvent models, which explicitly sample the solvent degrees of freedom within a specified domain while utilizing a continuum description elsewhere. Unfortunately, these models are complicated by the presence of structural artifacts at or near the explicit/implicit boundary. The presence of these artifacts significantly complicates the use of such models, both undermining the accuracy obtained and necessitating the parameterization of effective potentials to counteract the artificial interactions. In this work, we introduce a novel hybrid solvent model that employs a smoothly decoupled particle interface (SDPI), a switching region that gradually transitions from fully interacting particles to a continuum solvent. The resulting SDPI model allows for the use of an implicit solvent model based on a simple theory that needs to only reproduce the behavior of bulk solvent rather than the more complex features of local interactions. In this study, the SDPI model is tested on spherical hybrid domains using a coarse-grained representation of water that includes only Lennard-Jones interactions. The results demonstrate that this model is capable of reproducing solvent configurations absent of boundary artifacts, as if they were taken from full explicit simulations.