Stochastic modeling of macromolecules in solution. II. Spectral densities

Antonino Polimeno; Mirco Zerbetto; Daniel Abergel

doi:10.1063/1.5077066

Stochastic modeling of macromolecules in solution. II. Spectral densities

J Chem Phys. 2019 May 14;150(18):184108. doi: 10.1063/1.5077066.

Authors

Antonino Polimeno¹, Mirco Zerbetto¹, Daniel Abergel²

Affiliations

¹ Dipartimento di Scienze Chimiche, Università degli Studi di Padova, I-35131 Padova, Italy.
² Laboratoire des Biomolécules, LBM, Département de Chimie, Ecole Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.

PMID: 31091922
DOI: 10.1063/1.5077066

Abstract

In Paper I [Polimeno et al., J. Chem. Phys. 150, 184107 (2019)], we proposed a general approach for interpreting relaxation properties of a macromolecule in solution, derived from an atomistic description. A simple scheme (the semiflexible Brownian, SFB, model) 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.