Stochastic modeling of macromolecules in solution. II. Spectral densities

Antonino Polimeno (1) , Mirco Zerbetto (2) , Daniel Abergel (3)

1 Dipartimento di Scienze Chimiche [Padova]
2 Unipd - Università degli Studi di Padova = University of Padua
3 LBM UMR 7203 - Laboratoire des biomolécules

In a companion paper 1 we have proposed a general approach for interpreting relaxation properties of a macromolecule in solution, derived from an atomistic description. A simple model (the semi-flexible Brownian, SFB, approach) has been defined, for the case of limited internal flexibility, but retaining full coupling with external degrees of freedom, inclusion of all of the momenta, and dissipation. Here we discuss the application of the SFB model to the practical evaluation of orientation spectral densities, based on two complementary computational treatments.

Domaines: Chimie théorique et/ou physique

Antonino Polimeno, Mirco Zerbetto, Daniel Abergel. Stochastic modeling of macromolecules in solution. II. Spectral densities. The Journal of Chemical Physics, 2019, 150 (18), pp.184108. ⟨10.1063/1.5077066⟩. ⟨hal-02414649⟩