20 research outputs found
Usefulness of Higher Order of System-Size Correction for Diffusion Coefficients of Macromolecules: A Molecular Dynamics Study
Yeh and Hummer's simplified estimation method has often been adopted to
obtain diffusion coefficients for solute molecules using molecular dynamic
simulation. However, the simplified formula is not necessarily valid when a
small basic cell is used. Therefore, we conducted molecular dynamics
simulations of aqueous protein solution to estimate the diffusion coefficient
for the infinite dilution limit. We confirmed a deviation from the simplified
formula in the simulation data and rationalized the discrepancy based on the
unsimplified formula.Comment: 20pages, 5figure