Usefulness of Higher Order of System-Size Correction for Diffusion Coefficients of Macromolecules: A Molecular Dynamics Study
Chemical Physics
2022-10-19 v2 Soft Condensed Matter
Biological Physics
Abstract
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.
Keywords
Cite
@article{arxiv.2205.09323,
title = {Usefulness of Higher Order of System-Size Correction for Diffusion Coefficients of Macromolecules: A Molecular Dynamics Study},
author = {Tomoya Iwashita and Masaaki Nagao and Akira Yoshimori and Masahide Terazima and Ryo Akiyama},
journal= {arXiv preprint arXiv:2205.09323},
year = {2022}
}
Comments
20pages, 5figures