Biomolecular simulations under realistic macroscopic salt conditions

Gregory A. Ross, Ariën S. Rustenburg, Patrick B. Grinaway, Josh Fass, and John D. Chodera
Manuscript prior to publication: [bioRxiv] [simulation code] [results and analysis scripts]

We show how NCMC can be used to implement an efficient osmostat in molecular dynamics simulations to model realistic fluctuations in ion environments around biomolecules, and illustrate how the local salt environment around biological macromolecules can differ substantially from bulk.