AI Article Synopsis

  • The study focuses on modeling biopolymers in solution using bead modeling techniques to predict hydrodynamic and scattering properties.
  • Different bead modeling strategies and computer programs, particularly the HYDRO suite, are discussed, highlighting the need for better volume correction methods for intrinsic viscosity calculations.
  • A new "reduced volume correction" (RVC) method combined with existing software effectively improves predictions of translational properties like diffusion coefficients and intrinsic viscosities in various multibead models.

Article Abstract

Modeling simple and complex biopolymers in solution requires the shapes of these molecules to be approximated by bead modeling procedures, primarily for the prediction of hydrodynamic and scattering quantities. Though several bead modeling strategies (strict, shell and filling models) and a variety of computer programs (preferably the HYDRO suite by the García de la Torre group) are available, several subtle questions remain to be answered, in particular concerning the appropriate volume correction for intrinsic viscosity computations. In this context, various versions of the HYDRO programs and different types of volume corrections, as well as the novel, alternative program ZENO of the Mansfield group, were applied to a plethora of thoroughly designed multibead models of spherical, ellipsoidal, cylindrical and prismatic shapes. A critical comparison of the results obtained reveals a variety of new aspects, useful for many future applications. Among these, application of our recently suggested "reduced volume correction" (RVC) together with specially adapted HYDRO versions and use of ZENO turned out to be highly effective, in particular when aiming at filling model strategies and using high bead numbers, a domain not fully supported by the recent HYDRO++ versions. By our approaches, the values of translational properties (diffusion coefficients, D, and intrinsic viscosities, [η]) of all multibead models applied were anticipated correctly.

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http://dx.doi.org/10.1007/s00249-013-0905-1DOI Listing

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