Glycoprotein molecular dynamics analysis: SARS-CoV-2 spike glycoprotein case study.

ABSTRACT: Molecular Dynamics (MD) is a method used to calculate the movement of atoms and molecules broadly applied to several aspects of science. It involves computational simulation, which makes it, at first glance, not easily accessible. The rise of several automated tools to perform molecular simulations has allowed researchers to navigate through the various steps of MD. This enables to elucidate structural properties of proteins that could not be analyzed otherwise, such as the impact of glycosylation. Glycosylation dictates the physicochemical and biological properties of a protein modulating its solubility, stability, resistance to proteolysis, interaction partners, enzymatic activity, binding and recognition. Given the high conformational and compositional diversity of the glycan chains, as

SUBMITTER: Coutinho JVP 

PROVIDER: S-EPMC9181370 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature