We are going to study some MOFs, but I have no experience at all. I did some calculations using GROMACS, so now I have the following questions:
- as I understand, it is possible to evaluate the catalytic properties of a MOF using Monte Carlo simulations? Or is some other approach better?
- using modeling, it is also possible to evaluate adsorption, diffusion, storage and release (for example, of some drug)?
Are there any tutorials or at least an approximate description or algorithm of how to do all this? Maybe there are some very detailed articles?
You may check this article which wrote from my Professor who worked at MOF's before. I hope it may be an answer to your questions.
Article MOF-801 Based Solid Phase Microextraction Fiber for the Moni...
To evaluate MOF adsorption using molecular dynamics:
All of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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