Machine Learning of a Density Functional for Anisotropic Patchy Particles.

Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here, we formulate an approach to the Kern-Frenkel model via the classical density functional theory to describe the positionally and orientationally resolved equilibrium density distributions in flat wall geometries. The density functional is split into a reference part for the orientationally averaged density and an orientational part in mean-field approximation.

Approaching the hard sphere limit in colloids suitable for confocal microscopy - the end of a decade lasting quest.

PMMA-PHSA particles serve as the hard sphere model system since the 1980s. We investigate the fluid structure of fluorescent ones in three different solvents by laser scanning confocal microscopy: a decalin-tetrachloroethylene (TCE)-mixture and a decalin-cyclohexylbromide (CHB)-mixture with and without tetrabutylammoniumbromide (TBAB). The experimental 3D radial distribution functions are modeled by analytical theory and computer simulations taking polydispersity and the experimental position uncertainty into account.

Effects of flexibility in coarse-grained models for bovine serum albumin and immunoglobulin G.

We construct a coarse-grained, structure-based, low-resolution, 6-bead flexible model of bovine serum albumin (BSA, PDB: 4F5S), which is a popular example of a globular protein in biophysical research. The model is obtained via direct Boltzmann inversion using all-atom simulations of a single molecule, and its particular form is selected from a large pool of 6-bead coarse-grained models using two suitable metrics that quantify the agreement in the distribution of collective coordinates between all-atom and coarse-grained Brownian dynamics simulations of solutions in the dilute limit. For immunoglobulin G (IgG), a similar structure-based 12-bead model has been introduced in the literature [Chaudhri et al.