Coordinator: Ihosvany Camps Rodriguez

E-mail: ihosvany.rodriguez@unifal-mg.edu.br

Laboratory dedicated to research in the area of computational simulations. Research includes the study of electronic, optical and transport properties of nanostructures, rational drug design, de novo drug design, crystal engineering and polymorphism of pharmaceutical solids. Semi-empirical, ab initio DFT, molecular docking and molecular mechanics methods are used for this, among others.

Infrastructure:

2 DELL servers with 10 cores each, one Nvidia 1060 GPU, both with Debian 64bit Linux and one SGI server with 24 cores and OpenSUSE 64bit. Each of the servers has available the Intel Fortran and C++ compilers, as well as other tools necessary for the efficient execution of the calculations (optimized mathematical packages, Message Passing Interface – MPI system for running in parallel, etc.). Among the available software are MOPAC, SIESTA, CRSYTAL14, ORCA, GAMESS-US, NAMD, VMD, GOLD, LIGBUILDER and others.