GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.

ABSTRACT: The Grand Canonical Monte Carlo (GCMC) ensemble defined by the excess chemical potential, μ_ex , volume, and temperature, in the context of molecular simulations allows for variations in the number of particles in the system. In practice, GCMC simulations have been widely applied for the sampling of rare gasses and water, but limited in the context of larger molecules. To overcome this limitation, the oscillating μ_ex GCMC method was introduced and shown to be of utility for sampling small solutes, such as formamide, propane, and benzene, as well as for ionic species such as monocations, acetate, and methylammonium. However, the acceptance of GCMC insertions is low, and the method is computationally demanding. In the present study, we improved the sampling efficiency of

SUBMITTER: Zhao M 

PROVIDER: S-EPMC10330275 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature