Peptide Conformation and Oligomerization Characteristics of Surface-mediated Assemblies Revealed by Molecular Dynamics Simulations and Scanning Tunneling Microscopy

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 11

PMID 35540063

Authors

Yimin Zou

Bin Tu

Lanlan Yu

YongFang Zheng

Yuchen Lin

Wendi Luo

Yanlian Yang

Qiaojun Fang

Chen Wang

Affiliations

Soon will be listed here.

Abstract

The characteristics of peptide conformations in both solution and surface-bound states, using poly-glycine as a model structure, are analyzed by using molecular dynamics (MD) simulations. The clustering analysis revealed significant linearization effect on the peptide conformations as a result of adsorption to surface, accompanied by varied adsorption kinetics and energetics. Depending on the inter-peptide interaction characteristics, distinctively different surface-mediated oligomerization modalities, such as antiparallel conformations, can be identified in MD and confirmed by scanning tunneling microscopy (STM) analysis of the assembly structures. These observations are beneficial for obtaining molecular insights of assembling propensity relating to peptide-surface and peptide-peptide interactions.

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