title: Energy transfer between a nanosystem and its host fluid: a multiscale factorization approach.
abstract: Energy transfer between a macromolecule or supramolecular assembly and a host medium is considered from the perspective of Newton's equations and Lie-Trotter factorization. The development starts by demonstrating that the energy of the molecule evolves slowly relative to the time scale of atomic collisions-vibrations. The energy is envisioned to be a coarse-grained variable that coevolves with the rapidly fluctuating atomistic degrees of freedom. Lie-Trotter factorization is shown to be a natural framework for expressing this coevolution. A mathematical formalism and workflow for efficient multiscale simulation of energy transfer is presented. Lactoferrin and human papilloma virus capsid-like structure are used for validation.
authors.affiliation: Center for Cell and Virus Theory, Department of Chemistry, Indiana University, 800 E. Kirkwood Ave, Bloomington, Indiana 47405, USA.
authors.forename: Yuriy V
authors.initials: YV
authors.lastname: Sereda
authors.affiliation: Center for Cell and Virus Theory, Department of Chemistry, Indiana University, 800 E. Kirkwood Ave, Bloomington, Indiana 47405, USA.
authors.forename: John M
authors.initials: JM
authors.lastname: Espinosa-Duran
authors.affiliation: Center for Cell and Virus Theory, Department of Chemistry, Indiana University, 800 E. Kirkwood Ave, Bloomington, Indiana 47405, USA.
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Ortoleva
mesh_terms: D002213:Capsid / Q000737:chemistry*; D003198:Computer Simulation; D004735:Energy Transfer; D006801:Humans; D007700:Kinetics; D007781:Lactoferrin / Q000737:chemistry*; D008956:Models, Chemical; D027383:Papillomaviridae / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D007781:Lactoferrin