| COMPUTATIONAL CHEMISTRY FOR THE DESIGN AND VALIDATION OF NOVEL DRUGS
(objectives)
Modeling of chemical and biological molecules, Molecular Dynamics (MD) technique, brief overview of Quantum Mechanics (QM) modeling, of Molecular Mechanics (MM), and QM/MM techniques, crystallographic repositories (PDB), visualization programs (VMD), molecular docking. Use of GROMACS for simulations of small molecules and proteins in solution. Use of AUTODOCK for the study of ligand/protein complex docking.
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Università Roma Tre