Building hydrodynamic bead-shell models for rigid bioparticles of arbitrary shape

The calculation of hydrodynamic and other solution properties of rigid macromolecules, using bead-shell model methodologies, requires the specification of the macromolecular shape in a format that can be interfaced with existing programs for hydrodynamic computations. Here, a procedure is presented for such a structural specification that is applicable to arbitrarily shaped particles. A computer program (MAKEPIXB), in which the user inserts the code needed to determine the structure, produces an structural file that is interpreted by another program (HYDROPIX) which is in charge of the computation of properties. As simple and yet illustrative examples we consider two cases: (1) dimeric structures composed of ellipsoidal subunits; and (2) toroidal structures, presenting simple equations that predict the properties of toroids with varying radial ratios. (C) 2001 Elsevier Science B.V. All rights reserved.