microscopy


This facility supports research on Molecular Modelling and Computational Biophysics of drug design, theoretical supramolecular chemistry and biological systems

microscopy

These studies are mainly carried out using theoretical approaches based on classical force fields and on quantum mechanics calculations. It is equipped with a Beowulf cluster of a 12 TB server, over one-hundred CPU cores and twelve NVIDIA GPU cards. The available CPU cores are used in multiple calculations, while the GPU cards are primarily used in classical force field simulations of supramolecular and biological systems, including protein and membrane simulations. The quantum calculations are performed with Gaussian 09, while classical force field calculations are carried out with the AMBER, NAMD or GROMACS molecular dynamics simulations packages.








última atualização a 20-12-2016
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