MMDD Lab
Official site of MMDD Lab
Welcome to the Molecular Modeling and Drug Design&Delivery Lab!
MMDD Lab brings molecular modeling and computational chemistry closer to the experimental scientist. MMDD Laboratory uses computer-aided molecular modelling techniques to drive the development of novel bioactive compounds.
Here, we carry out our research on molecular recognition events using theoretical and computational approaches (docking, classical molecular dynamics, free energy calculations, SuMD etc..) to elucidate both the activation/inhibition mechanisms and to design active compounds studying their chemical and biological properties.
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What about us
MMDD Lab’s members
Main Research Activities
MMDD Lab brings molecular modeling and computational chemistry closer to the experimental scientist. MMDD Laboratory uses computer-aided molecular modelling techniques to drive the development of novel bioactive compounds.
Here, we do our research on molecular recognition events using theoretical and computational approaches (docking, classical molecular dynamics, free energy calculations, SuMD etc..) to design compounds and study their chemical and biological properties.
““The good thing about science is that it’s true whether or not you believe in it.”
“Nothing in life is to be feared, it is only to be understood. Now is the time to understand more, so that we may fear less.”
Advanced modeling software is available to perform quantum calculations on small molecular or solid systems and molecular mechanics/dynamics modeling for large systems such as proteins, DNA, nanomolecules, polymers, solids, and liquids. Additional computing facilities are available and currently used at the Computing Center of CINECA (Casalecchio, Bologna), ISCRA- supercomputing facilities for academic researchers. In addition we are also interest in developing and applying computational methods to examine conformational changes and properties of ligand-binding to the target macromolecular receptor. As an application, in the last few years a particular attention have been directed to application of full atom Molecular dynamics to the study of the conformational and structural characterization of complex supra-macromolecular systems such as membrane receptors (ex. 5-HT2c serotonin receptor).
Together with the Bionanotecnology laboratory, another research field is oriented towards the Design and synthesis of functionalized amphiphilic lipids that can self-assemble into nanostructures such as micelles, liposomes or structures more complex used in drug delivery.
Discover more about our research in Menu dedicated pages
