Data for: "Disinfector-assisted low temperature reduced graphene oxide-protein surgical dressing for the postoperative photothermal treatment of melanoma"

Simulation data for coarse-grained graphene oxide - protein interactions.

Update note (18/01/2024):

The ITP files referenced in this research are dynamically generated by CGGOBuilder2.py.

Users of this dataset can regenerate them with CGGOBuilder.py or builder CGGO sheets of different compositions with CGGOBuilder.py.

In order for these ITP files to work you must use the modified martini version which is in Auxiliary.zip (https://pureportal.strath.ac.uk/files/130277970/Auxiliary.zip) and you must use ‘martini_v2.2P_min.itp’ when performing a minimization and martini_v2.2P.itp when performing an optimization (the latter uses constraints and the former rigid bonds).