Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces

• Published in: Separation and purification technology Vol. 282; p. 120125
• Main Authors: De Luca, Giorgio, Petrosino, Francesco, Di Salvo, Javier Luque, Chakraborty, Sudip, Curcio, Stefano
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.02.2022
• Subjects: Closed and open structures; Density Functional calculations; Long-range interaction potential energies; Molecular Mechanics and Dynamics simulations; SARS-CoV-2 spike proteins; Surface affinity descriptors; SARS-CoV-2 spike proteins; Long-range interaction potential energies; Closed and open structures; Molecular Mechanics and Dynamics simulations; Surface affinity descriptors; Density Functional calculations

•Noncovalent long-range interactions between SARS-CoV-2 spike and polymer surfaces.•Polypropylene, Polyethylene Terephthalate, Polylactic Acid surfaces prepared by MD.•Molecular Mechanics simulations to define energy potential fields as descriptors.•Interactions follow the order PP ∼ PLA > PET an...