Minimalistic Hybrid Models for the Adsorption of Polymers and Peptides to Solid Substrates

TL;DR

This study uses minimalistic hybrid lattice models and simulations to explore how polymers and peptides adsorb onto solid substrates, revealing detailed conformational phase diagrams and substrate-specific assembly behaviors.

Contribution

It introduces a minimalistic hybrid modeling approach combined with chain-growth simulations to analyze polymer and peptide adsorption and conformational transitions.

Findings

Identified detailed pseudophase diagrams of polymer conformations during adsorption.

Discovered substrate-specific assembly patterns of hydrophobic domains in peptides.

Showed dependence of conformational behavior on temperature and solubility.

Abstract

We have performed chain-growth simulations of minimalistic hybrid lattice models for polymers interacting with interfaces of attractive solid substrates in order to gain insights into the conformational transitions of the polymers in the adsorption process. Primarily focusing on the dependence of the conformational behavior on temperature and solubility we obtained pseudophase diagrams with a detailed structure of conformational subphases. In the study of hydrophobic-polar peptides in the vicinity of different types of substrates, we found a noticeable substrate specificity of the assembly of hydrophobic domains in the conformations dominating the adsorption subphases.