Drug delivery using Metal-Organic Frameworks
KBS - Home |
---|
BioMOF |
Drugs |
RASPA |
Conformer Search |
Results |
RASPA is a general purpose classical simulation package that can be used for the simulation of molecules in gases, fluids, zeolites, aluminosilicates, metal-organic frameworks, carbon nanotubes and external fields.
Installation and usage instructions can be found here.
RASPA is used to estimate drug uptake in Metal-Organic Frameworks.
As an example input files for simulation uptake of 5 different drugs in ZIF-8 are provided here. After installing RASPA and entering any of the drug directories under ZIF-8 RASPA simulation can be run as:
simulate simulation.input
Alternatively the qsub files can be used to submit jobs to a computer cluster.