The Molecular Simulation Lab. (MSL) of Azarbaijan Shahid Madani University was established at 2006, sep. Our research team includes Physicists, Physical Chemists, Biologists and Pharmacologists. The scientific works we do in this lab lied in the fields of Bio and nanophysics, Bio and Nano physical Chemistry. We use both ab-initio and molecular mechanics based computational techniques in order to study of individual molecules/particles and complex systems. We study on the electonic and geometic structure of molecules and nanoparticles playing significant role in pharmaceutics, medicine and nanotechnology using the ab initio methods including DFT, GW, CI. The coupling of these structural methods with nonequilibrium techniques like NEGF (non equilibrium Green's function) method enables us to compute electronic transport properties and other nonequilibrium properties of some important systems. These results are important in nanoelectronic devices, biosensors and nanomachine manufacturing tasks. Other main category of our studies are classical molecular simulations including Molecular Dynamics (MD) and Monte Carlo (MC) techniques. These works covers simulations related bio pharmaceutical systems (such as protein's dynamics, ligand-target interactions, virtual screenings and molecular docking) and industrial challenging simulations (such as simulations of natural gas sweetening, hydrate formations, gas storage nanoparticles and phase diagrams in nanoconfined fluids). The simulations, computations and analysis of the results are done using software codes from other sources or in-home programs and scripts. The details af codes could be accessed by following this link.
“Computational Nanomaterials Research Group”
This is a multi-disiplinary group composed from physicists, chemists, biologists. The major task of this group is theoretical and computational study of nanomaterials and their applications. The group is divided in two theoretical and computational subgroups. Each subgroup has Nano-, Bio-, and Pharamceutical divisions. The members of this research group are dr. H. Mohammadpour (Physicist) dr. A. Phiroozinia (Physicist), dr. F. Mehrnejad (Biophysicist) dr. A. Rastkar Ebrahimzadeh (Physicist), dr. J. Jahanbin Sardroodi (Chemical Physicist).
Publications of this group are listed in this link.