The influence of cross-interactions between dilute cosolutes upon liquid interfaces.

We employ a statistical mechanical dilute solution theory (DST) and lattice Monte Carlo simulations to investigate the interfacial properties of ternary solutions with a dominant solvent and two dilute cosolutes. We consider cosolutes with weak interfacial preferences in order to focus on the impact of cross-interactions between the two cosolute species. When the cross-interaction is properly balanced, the two cosolutes make independent, additive contributions to both bulk and interfacial properties.

A simple theory for interfacial properties of dilute solutions.

Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work, we relate the interfacial properties of dilute multicomponent solutions to the interactions between solutes.

Exploring the effects of sparse restraints on protein structure prediction.

One of the main barriers to accurate computational protein structure prediction is searching the vast space of protein conformations. Distance restraints or inter-residue contacts have been used to reduce this search space, easing the discovery of the correct folded state. It has been suggested that about 1 contact for every 12 residues may be sufficient to predict structure at fold level accuracy.

A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level.

What factors favor protein folding? This is a textbook question. Parsing the experimental free energies of folding/unfolding into diverse enthalpic and entropic components of solute and solvent favoring or disfavoring folding is not an easy task. In this study, we present a computational protocol for estimating the free energy contributors to protein folding semi-quantitatively using ensembles of unfolded and native states generated via molecular dynamics simulations.