The virial expansion of the collective mobility ~sedimentation! coefficient is considered for hard sphere suspensions at equilibrium. The term of the second order in volume fraction, which involves three-particle hydrodynamic interactions, is calculated with high accuracy. To achieve that we represent the collective mobility coefficient as the sum of convergent integrals over particle configura...

We use the Mayer sampling method, with both direct and overlap sampling, to calculate and compare classical virial coefficients up to B6 for various water models (SPC, SPC/E, MSPC/E, TIP3P, and TIP4P). The precision of the computed values ranges from 0.1% for B2 to an average of 25% for B6. When expressed in a form scaled by the critical properties, the values of the coefficients for SPC water ...

During protein crystallization and purification, proteins are commonly found in concentrated salt solutions. The exact interplay of the hydration shell, the salt ions, and protein–protein interactions under these conditions is far from being understood on a fundamental level, despite the obvious practical relevance. We have studied a model globular protein (bovine serum albumin, BSA) in concent...

Small angle x-ray scattering was used to follow changes in the conformation and interactions of nucleosome core particles (NCP) as a function of the monovalent salt concentration C(s). The maximal extension (D(max)) of the NCP (145 +/- 3-bp DNA) increases from 137 +/- 5 A to 165 +/- 5 A when C(s) rises from 10 to 50 mM and remains constant with further increases of C(s) up to 200 mM. In view of...

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map the...

Protein self-association may be detrimental in biological systems, but can be utilized in a controlled fashion for protein crystallization. It is hence of considerable interest to understand how factors like solution conditions prevent or promote aggregation. Here we present a computational model describing interactions between protein molecules in solution. The calculations are based on a mole...