Modeling the electrostatics and size effect within a crowded bioenvironment

作者：Li ZD^*; Wu JZ

来源：Macromolecular Symposia, 2004, 219: 51-57.

DOI：10.1002/masy.200550106

• density functional theory
• macromolecular crowding
• Monte Carlo simulation
• primitive model

Biological fluids typically contain a large number of macromolecules occupying up to 40% of the total volume. Current understanding of the effect of high concentration, or ';macromolecular crowding';, on cellular processes is primarily based on the excluded-volume considerations in which all intermolecular interactions beyond the short-ranged repulsion are neglected. In this work, a density functional theory (DFT) accompanied by Monte Carlo simulations is employed to investigate the structural and thermodynamic properties of a crowded cellular environment within the primitive model where biomacromolecules are represented by neutral and charged hard spheres and the solvent by a continuous dielectric medium. The performance of the DFT has been tested with extensive results from Monte Carlo (MC) simulations for the pair correlation functions (PCFs), excess internal energies, and osmotic coefficients under a variety of solution conditions.

• 出版日期2004-12