Hierarchical assembly and environmental enhancement of bacterial ice nucleators.

Bacterial ice nucleating proteins (INPs) are exceptionally effective in promoting the kinetically hindered transition of water to ice. Their efficiency relies on the assembly of INPs into large functional aggregates, with the size of ice nucleation sites determining activity. Experimental freezing spectra have revealed two distinct, defined aggregate sizes, typically classified as class A and C ice nucleators (INs).

Defluorination of Organofluorine Compounds Using Dehalogenase Enzymes from (D4B).

Organofluorine compounds have been widely used as pharmaceuticals, agricultural pesticides, and water-resistant coatings for decades; however, these compounds are recognized as environmental pollutants. The capability of microorganisms and enzymes to defluorinate organofluorine compounds is both rare and highly desirable to facilitate environmental remediation efforts. Recently, a strain of (D4B) was identified with potential biodegradation activity toward perfluoroalkyl substances (PFAS) and other organofluorine compounds.

On the Nature of Epoxy Resin Post-Curing.

Post-curing is intended to improve strength, elevate glass transition, and reduce residual stress and outgassing in thermosets. Also, experiments indicate post-curing temperatures lead to ether crosslinks and backbone dehydration. These results informed molecular dynamics methods to represent them and compare the resulting thermomechanical effects.

Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations.

Molecular dynamics (MD) simulations were used to predict the wetting behavior of materials typical of active and hole-transport layers in organic electronics by evaluating their contact angles and adhesion energies. The active layer (AL) here consists of a blend of poly(3-hexylthiophene) and phenyl-C-butyric acid methyl ester (P3HT:PCBM), whereas the hole-transport layer (HTL) consists of a blend of poly(3,4-ethylenedioxythiophene) and poly(styrenesulfonate) (PEDOT:PSS). Simulations of the wetting of these surfaces by multiple solvents show that formamide, glycerol, and water droplet contact angle trends correlate with experimental values.

Bond breaking in epoxy systems: A combined QM/MM approach.

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required.

Computation of the binding free energy of peptides to graphene in explicit water.

The characteristic properties of graphene make it useful in an assortment of applications. One particular application--the use of graphene in biosensors--requires a thorough understanding of graphene-peptide interactions. In this study, the binding of glycine (G) capped amino acid residues (termed GXG tripeptides) to trilayer graphene surfaces in aqueous solution was examined and compared to results previously obtained for peptide binding to single-layer free-standing graphene [A.

Simulations of peptide-graphene interactions in explicit water.

The interaction of graphene with biomolecules has a variety of useful applications. In particular, graphitic surfaces decorated with peptides are being considered for high performance biochemical sensors. The interaction of peptides with graphene can also provide insight into the binding behavior of larger biomolecules.

Chemistry of aqueous silica nanoparticle surfaces and the mechanism of selective peptide adsorption.

Control over selective recognition of biomolecules on inorganic nanoparticles is a major challenge for the synthesis of new catalysts, functional carriers for therapeutics, and assembly of renewable biobased materials. We found low sequence similarity among sequences of peptides strongly attracted to amorphous silica nanoparticles of various size (15-450 nm) using combinatorial phage display methods. Characterization of the surface by acid base titrations and zeta potential measurements revealed that the acidity of the silica particles increased with larger particle size, corresponding to between 5% and 20% ionization of silanol groups at pH 7.