J. Faraudo

Effect of surfactants on SARS-CoV-2: Molecular Dynamics Simulations

This study uses molecular dynamics simulations to show that surfactants mainly affect SARS-CoV-2 spike protein rather than the envelope, suggesting targeting the spike could improve surfactant virucidal efficacy.

Computer Simulation of the interaction between SARS-CoV-2 Spike Protein and the Surface of Coinage Metals

This study uses molecular dynamics simulations to examine how SARS-CoV-2 spike protein interacts with coinage metals, finding Cu has the highest interaction and induces greater structural changes in the up conformation.

Interaction between SARS-CoV-2 spike glycoprotein and human skin models: a molecular dynamics study

This study uses molecular dynamics simulations to examine how SARS-CoV-2 spike glycoprotein interacts with human skin models, showing differential binding to stratum corneum lipids versus sebum.

Computer Simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces

This study uses molecular dynamics simulations to analyze how SARS-CoV-2 spike protein interacts with cellulose and graphite surfaces, showing different stabilization mechanisms based on hydrogen bonding and hydrophobic interactions.