Understanding the phase behavior of polyelectrolyte coacervation is crucial for many
applications, including consumer formulations, wet adhesives, processed food, and drug …

Metal-chelating polymers are critical components in numerous applications. However,
despite the known influence of polymer tacticity on both bulk and solution properties, most …

NMR chemical shifts provide a sensitive probe of protein structure and dynamics but remain
challenging to predict and interpret. We examine the effect of protein conformational …

Silver nanoparticles (AgNPs) coated with pH-responsive polymers have become a very
appealing “smart” nanocarrier for targeted drug delivery. To get a better understanding of the …

Intermolecular structure, conformations, solvation and adsorption characteristics of four
partially ionized polycarboxylic acids syndiotactic-poly (acrylic acid)(s-PAA), syndiotactic …

Physical properties of polyelectrolytes have been shown to be significantly related to their
chain conformations. Atomistic simulation has been used as an effective method for studying …

Abstract Effects of hydrophobicity and stereochemistry of poly (α-alkyl carboxylic acids) on
the properties of TiO 2 suspensions were studied with experimental and in silico methods …

Atomistic molecular dynamic simulations were performed to investigate the adsorption
behavior of poly (acrylic acid)(PAA) and poly (methacrylic acid)(PMA) at the CCl4–H2O …

Tacticity is one of the most important features of stereoregular polymers, with significant
impact on morphology and on a variety of properties such as conformational, thermal …

We present the GB-OBC model as an approach for implicit-solvent MD simulations of a
synthetic macromolecule in water. The model is tested and found to be successful in …