Molecular Dynamics Simulations of the Spike Protein Receptor Binding Domain Adsorption to Material Surfaces.

ABSTRACT: The receptor binding domain (RBD) of the SARS-CoV-2 spike protein is an important diagnostic and therapeutic target since it binds to the peptidase domain of the angiotensin-converting enzyme 2 (ACE2) receptor, thus facilitating infection by the virus. Many diagnostics utilize the adsorption of proteins onto material surfaces and nanoparticles to create functional couples. In this work, the adsorption of the histidine tag (His-Tag) modified RBD on various inorganic surface models is explored by using fully atomistic molecular dynamics simulations. The material surfaces used are an experimentally relevant negatively charged silica surface, a model positively charged surface, and a self-assembled monolayer terminated with negatively charged carboxyl groups. The simulations with both negative

SUBMITTER: Farouq MAH 

PROVIDER: S-EPMC12598867 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature