Premium
Modeling the Electrostatics and Size Effect within a Crowded Bioenvironment
Author(s) -
Li Zhidong,
Wu Jianzhong
Publication year - 2004
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200550106
Subject(s) - monte carlo method , electrostatics , excluded volume , hard spheres , chemical physics , intermolecular force , macromolecule , macromolecular crowding , statistical physics , volume fraction , density functional theory , solvation , chemistry , materials science , thermodynamics , computational chemistry , physics , solvent , molecule , biochemistry , statistics , mathematics , organic chemistry , polymer
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.