Project: A polymer chain in explicit vs. implicit water
Relevant paper: Morriss-Andrews, A, Song, B, Shea, J-E, and Molinero, V. In preparation. (2014)
This work is currently in progress.
The explicit mW water model, and the implicit desolvation potential
and Lennard-Jones models.
We are conducting a study of eliminating explicit water in coarse-grained models of a polymer chain using Langevin dynamics. Upon switching to implicit water, energetic polymer-water interactions and the entropy of the water molecules must be represented in a modified intra-polymer potential. Finding the optimal renormalized polymer potential is in principal a very non-trivial problem that requires an extensive simulation of the full explicit water system. We study the efficacy of various short cuts around this difficulty in our model polymer system, and discuss why certain methods work better than others. This project uses the mW coarse-grained water model, and is done in collaboration with the Molinero group at the University of Utah.