Folding channels and free-energy landscapes of hydrophobic-polar heteropolymers are discussed on the basis of a minimalistic off-lattice coarse-grained model. We investigate how rearrangements of hydrophobic and polar monomers in a heteropolymer sequence lead to completely different folding behaviors. Studying three exemplified sequences with the same content of hydrophobic and polar residues, ...

Spectrophotometric measurements of bilirubin-IX alpha in water and in aqueous/organic solvent mixtures at pH 10.0 as a function of bilirubin-IX alpha concentration (approx. 0.6--400 microM) are consistent with the formation of dimers (KD - 1.5 microM) in dilute (less than 10 microM) aqueous solution and further self-aggregation to multimers at higher concentrations. Added urea (to 10M) and incr...

Abstract Wang-Landau sampling has been applied to investigate the thermodynamics and structural properties of a lattice hydrophobic-polar heteropolymer (the HP protein model) interacting with an attractive substrate. For simplicity, we consider a short HP sequence consisting of only 36 monomers interacting with a substrate which attracts all monomers in the sequence. The conformational “phase t...

We consider the statistical properties of primary sequences of two-letter HP copolymers (H for hydrophobic and P for polar) designed to have water soluble globular conformations with H monomers shielded from water inside the shell of P monomers. We show, both by computer simulations and by exact analytical calculation, that for large globules and flexible polymers such sequences exhibit long-ra...

Of all polymerization methods, catalytic polymerization offers the broadest scope of microstructure control. Stereoregularity, comonomer incorporation and sequences, molecular weights, and molecular weight distributions can be controlled by the catalyst structure. Polyolefins are produced on a vast scale of nearly 100 million tons annually, predominantly by catalytic polymerization. High-densit...

Abstract The degradation of plastics has attracted much attention from the global community. Polyethylenes (PEs) as most abundant synthetic are mostly studied. PE is non-degradable and non-polar because sole presence pure hydrocarbon components. Concurrent incorporation both in-chain cleavable functional groups into chain an effective pathway to overcome issue; however, method for achieving thi...