Multiscale simulation of molecular processes in cellular environments

Philos Trans A Math Phys Eng Sci. 2016 Nov 13;374(2080):20160225. doi: 10.1098/rsta.2016.0225.

Abstract

We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

Keywords: cellular compartments; lattice Boltzmann; molecular dynamics; multiscale.

Publication types

  • Review

MeSH terms

  • Animals
  • Biopolymers / chemistry*
  • Biopolymers / metabolism*
  • Cell Physiological Phenomena / physiology*
  • Cellular Microenvironment / physiology*
  • Computer Simulation
  • Humans
  • Models, Biological*
  • Models, Chemical*
  • Signal Transduction / physiology

Substances

  • Biopolymers