Title :
Explicit counterions in actin polymerization simulations
Author_Institution :
Dept. of Biomed. Eng., Washington Univ., St. Louis, MO, USA
Abstract :
The role of electrostatic interactions and ionic strength effects in actin polymerization has been well documented. This behavior has been explained using Brownian dynamics simulations where the electrostatics were based on Poisson-Boltzmann calculations. In cases where the electrostatic potential is strong, the assumption of Boltzmann distributed ions become inaccurate since it ignores the finite size and interactions of the ions. Here I present a new method for including explicit counterions in electrostatic calculations and show how these influence actin polymerization and protein interactions in general.
Keywords :
biochemistry; bioelectric phenomena; electrostatics; molecular biophysics; physiological models; polymerisation; proteins; Brownian dynamics simulations; Poisson-Boltzmann calculations; actin polymerization simulations; electrostatic calculations; explicit counterions; finite size; ions interactions; protein interactions; Biological system modeling; Biomedical engineering; Boltzmann distribution; Computational biology; Computational modeling; Electrostatics; Poisson equations; Polymers; Proteins; USA Councils;
Conference_Titel :
Engineering in Medicine and Biology, 2002. 24th Annual Conference and the Annual Fall Meeting of the Biomedical Engineering Society EMBS/BMES Conference, 2002. Proceedings of the Second Joint
Print_ISBN :
0-7803-7612-9
DOI :
10.1109/IEMBS.2002.1136974