Quantitative electrostatic force tomography for virus capsids in interaction with an approaching nanoscale probe

This repository contains the simulated data of a simple electrostatic model, based on the Poisson-Boltzmann equation, that quantifies the subnanometric electrostatic interactions between an AFM tip and a proteinaceous capsid (Zika Virus) from molecular snapshots. This allows us to describe the contributions of specific amino acids and atoms to the interaction force. The contains of this repository can be easily visualized through Jupyter Notebooks contained here: https://github.com/pyF4all/eTipVirusForce

H.V.G thanks the financial support by the Slovenian Research Agency (Funding No. P1-0055). C.D.C. acknowledges the support from Universidad Técnica Federico Santa María (project PI-LIR-2020-10), and from CCTVal through ANID PIA/APOYO AFB180002.

Related Organizations

Universidad Técnica Federico Santa María
Ecuador

Keywords

Virus, electrostatics, AFM, molecular modeling, Zika, capsids

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