016101-1 Many chemically active, hazardous, and toxic substances have a high dipole moment, and they interact strongly with the charged particles and molecular ion clusters. A new nucleation model considering the contribution of the dipole-charge interaction to the ion-induced nucleation rates is developed, with the dipole moment of the condensing monomers as a new parameter. It is shown that i...

In type 2 diabetes, the formation of islet amyloid consisting of islet amyloid polypeptide (IAPP) is associated with reduction in β-cell mass and contributes to the failure of islet cell transplantation. Rational design of inhibitors of IAPP amyloid formation has therapeutic potential, but is hampered by the lack of structural information on inhibitor complexes of the conformationally flexible,...

Protein gradients play a central role in the spatial organization of cells, but the mechanisms of their formation are incompletely understood. This study analyzes the determinants responsible for establishing bipolar gradients of the ATPase MipZ, a key regulator of division site placement in Caulobacter crescentus. We have solved the crystal structure of MipZ in different nucleotide states, dis...

Epithelial morphogenesis plays a major role in embryonic development. During this process cells within epithelial sheets undergo complex spatial reorganization to form organs with specific shapes and functions. The dynamics of epithelial cell reorganization is driven by forces generated through the cytoskeleton, an active network of polar filaments and motor proteins. Over the relevant time sca...

We present a temperature-independent Monte Carlo method for the determination of the density of states of lattice proteins that combines the fast ground-state search strategy of the new pruned-enriched Rosenbluth chain-growth method and multicanonical reweighting for sampling the complete energy space. Since the density of states contains all energetic information of a statistical system, we ca...

An extension of the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New parameters were fit to the liquid density, normal boiling point, saturated vapor pressure, and (where experimentally available) critical constants of 1,3-butadiene, isoprene, methyl acrylate, and methyl methacrylate using Gibbs ensemble Mon...

A mystery about the origins of life is which molecular structures – and what spontaneous processes – drove the autocatalytic transition from simple chemistry to biology? Using the HP lattice model of polymer sequence spaces leads to the prediction that random sequences of hydrophobic (H) and polar (P ) monomers can collapse into relatively compact structures, exposing hydrophobic surfaces, acti...

Naturally occurring 3-alkylpyridinium polymers (poly-APS) from the marine sponge Reniera sarai, consisting of monomers containing polar pyridinium and nonpolar alkyl chain moieties, have been demonstrated to exert a wide range of biological activities, including a selective cytotoxicity against non-small cell lung cancer (NSCLC) cells. APS8, an analog of poly-APS with defined alkyl chain length...

Cyclic olefin copolymers comprise a new class of polymeric materials showing properties of high glass-transition temperature, optical clarity, low shrinkage, low moisture absorption, and low birefringence. There are several types of cyclic olefin copolymers based on different types of cyclic monomers and polymerization methods. In this work, we have analyzed the chemical structure of the curren...