Elshekh00/molecular-dynamics-protein-ligand: Molecular dynamics workflow used in the oleuropein–AD computational study

Abstract

This release archives the molecular dynamics setup, production simulation, trajectory processing, and analysis workflow used for the oleuropein–Alzheimer's disease protein-complex simulations reported in the submitted manuscript. The notebook is a general MD workflow; however, this archived release corresponds to the version used for the submitted oleuropein study. The archived notebook corresponds to Supporting File 2 submitted with the manuscript.