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Updated: Jan 24, 2026

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
Published on: November 5, 2018
Stochastic modeling of macromolecules in solution. II. Spectral densities
Antonino Polimeno1, Mirco Zerbetto1, Daniel Abergel2
1Dipartimento di Scienze Chimiche, Università degli Studi di Padova, I-35131 Padova, Italy.
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.
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