Multiscale simulation of molecular processes in cellular environments

TitleMultiscale simulation of molecular processes in cellular environments
Publication TypeJournal Article
Year of Publication2016
AuthorsChiricotto M, Sterpone F, Derreumaux P, Melchionna S
JournalPhilosophical Transactions of the Royal Society A-mathematical Physical and Engineering Sciences
Volume374
ISSN1364-503X
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’.

DOI10.1098/rsta.2016.0225
Citation Key2016|1735