title: Multiscale simulation of molecular processes in cellular environments.
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'.
authors.affiliation: Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 Rue Pierre et Marie Curie, 75005 Paris, France.
authors.forename: Mara
authors.identifier: http://orcid.org/0000-0003-1609-5254
authors.initials: M
authors.lastname: Chiricotto
authors.affiliation: Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 Rue Pierre et Marie Curie, 75005 Paris, France.
authors.forename: Fabio
authors.initials: F
authors.lastname: Sterpone
authors.affiliation: Laboratoire de Biochimie Théorique, UPR 9080 CNRS, Université Paris Diderot, Sorbonne Paris Cité, IBPC, 13 Rue Pierre et Marie Curie, 75005 Paris, France.
authors.forename: Philippe
authors.initials: P
authors.lastname: Derreumaux
authors.affiliation: Istituto Sistemi Complessi-ISC, Consiglio Nazionale delle Ricerche, P.za A. Moro 2, 00185 Rome, Italy simone.melchionna@gmail.com.
authors.forename: Simone
authors.identifier: http://orcid.org/0000-0002-9532-554X
authors.initials: S
authors.lastname: Melchionna
mesh_terms: D000818:Animals; D001704:Biopolymers / Q000737:chemistry* / Q000378:metabolism*; D002468:Cell Physiological Phenomena / Q000502:physiology*; D060833:Cellular Microenvironment / Q000502:physiology*; D003198:Computer Simulation; D006801:Humans; D008954:Models, Biological; D008956:Models, Chemical; D015398:Signal Transduction / Q000502:physiology
chemical_list: D001704:Biopolymers
keywords: cellular compartments; lattice Boltzmann; molecular dynamics; multiscale