MZ-DOSE: the 1st release of an open-source computational tool for drug release

MZ-DOSE developed by the Environmental Research Laboratory team of the National Center for Scientific Research “Demokritos” (, Athens, Greece) offers an integrated multiscale computational environment for the calculation/prediction of drug release curves from mesoporous nanomatrices, primarily intended for controlling and optimizing drug delivery schemes towards the desired therapeutic window.
MZ-DOSE is based on a combination of rigorous atomistic, mesoscale and continuum-scale numerical tools aiming to describe as  realistically as possible the release process of different active compounds from mesoporous nanomatrices taking into account a  wide variety of key parameters, spanning from the properties of the nanoparticles (e.g. typical pore size, particle size  distributions, surface functionalization, drug loading) to the external conditions. While primarily built upon an extensive library  of molecular dynamics simulations for the calculation of atomistic scale diffusivities in a model system of MCM-41 nanoparticles  loaded with specific drug molecules, MZ-DOSE can be easily extended to other nanomatrices and drugs, taking also advantage of  its open-source character. 
Developed under Matlab’s programming language, the platform offers significant user versatility as it operates either as a stand-alone Windows or Linux executable, or through the Matlab environment as a script, through an elaborate Graphical User Interface (GUI), while also allowing experienced users/developers to directly implement new physical approaches thus extending its predictive capabilities towards their own particular needs. MZ-DOSE also offers a useful platform for experimentalists to seamlessly process available experimental data and compare them against different materials and release conditions.

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