Could GROMACS be used to study cytotoxicity of metal oxide nanoparticles?

17 June 2014 1 1K Report

GROMACS

If the mechanism of cytotoxicity can be boiled down to a simple physical interaction between some definable molecular components (proteins, membranes, nucleic acids, etc), sure. But if it involves redox chemistry, changes to gene expression, etc. then the answer is no, that's not something that MD simulations can tell you.

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