Computing translational diffusion and sedimentation coefficients: an evaluation of experimental data and programs

Hydrodynamic characterisation of (bio)macromolecules is a well-established field. Observables linked to translational friction, such as the translational diffusion ( D t 0 (20,w) ) and sedimentation ( s_(20,w)^0 ) coefficients, are the most commonly used parameters. Both can be computed starting from high-resolution structures, with several methods available. We present here a comprehensive study of the performance of public-domain software, comparing the calculated D t 0 (20,w) and s_(20,w)^0 for a set of high-resolution structures (ranging in mass from 12,358 to 465,557 Da) with their critically appraised literature experimental counterparts. The methods/programs examined are AtoB, SoMo, BEST, Zeno (all implemented within the US-SOMO software suite) and HYDROPRO. Clear trends emerge: while all programs can reproduce D t 0 (20,w) on average to within ±5