Simulation Study on the Coil‐Globule Transition and Surface Adsorption of HP Chains

Abstract

The coil‐globule transition of short hydrophobic‐polar (HP) chains, composed of 24 hydrophilic monomers and 24 polar monomers, in solution and on hydrophobic surface and the adsorption of the HP chain on hydrophobic surface are simulated. The coil‐globule transition point of the HP chain is dependent on sequence of chain but is roughly independent of the surface adsorption strength. Whereas the critical adsorption point of the HP chain is roughly independent of sequence. In addition, the lowest energy states can be obtained for the HP chain in solution or on surface by Monte Carlo simulated annealing method. Results show that the statistical conformation is strongly dependent on the intrachain H‐H attraction strength and the surface adsorption strength.