title: Hybrid molecular dynamics simulations of living filaments.
abstract: We propose a hybrid molecular dynamics/multi-particle collision dynamics model to simulate a set of self-assembled semiflexible filaments and free monomers. Further, we introduce a Monte Carlo scheme to deal with single monomer addition (polymerization) or removal (depolymerization), satisfying the detailed balance condition within a proper statistical mechanical framework. This model of filaments, based on the wormlike chain, aims to represent equilibrium polymers with distinct reaction rates at both ends, such as self-assembled adenosine diphosphate-actin filaments in the absence of adenosine triphosphate (ATP) hydrolysis and other proteins. We report the distribution of filament lengths and the corresponding dynamical fluctuations on an equilibrium trajectory. Potential generalizations of this method to include irreversible steps like ATP-actin hydrolysis are discussed.
authors.affiliation: Physique des Polymères, Université Libre de Bruxelles, Campus Plaine, CP 223, B-1050 Brussels, Belgium.
authors.forename: Mathieu
authors.initials: M
authors.lastname: Caby
authors.forename: Priscilla
authors.initials: P
authors.lastname: Hardas
authors.forename: Sanoop
authors.initials: S
authors.lastname: Ramachandran
authors.forename: Jean-Paul
authors.initials: JP
authors.lastname: Ryckaert
mesh_terms: D000199:Actins / Q000737:chemistry*; D000255:Adenosine Triphosphate / Q000737:chemistry*; D001704:Biopolymers / Q000737:chemistry*; D006868:Hydrolysis; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D058105:Polymerization
chemical_list: D000199:Actins; D001704:Biopolymers; D000255:Adenosine Triphosphate