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Computational Drug Design and Synthesis - Biophysical Chemistry - Computational Organic Chemistry

FACILITIES

Medicinal Chemistry Lab

We have a well-equipped laboratory for organic chemistry recently renovated. In the lab typical glassware, vacuum pump, oven, two fridges, two flash-evaporators, one Buchi instrument for melting point determination, two available lab hoods for organic reaction experiments, pH-meter, etc are available.

Department of Pharmacy facilities available in routine basis: 600 MHz, 400 MHz and 200 MHz NMR instruments for 1D- and 2D-NMR experiments, FT-IR spectrometer. Available are also LC-MS and GS-MS instruments.

Computational chemistry - Quantum Chemical and Molecular Mechanics Calculations

We have available nine GPU-workstations for acceleration of MD simulation production runs, FEP/MD, TI/MD etc.

QM calculations are performed using GAUSSIAN software.

We have access to cpu and gpu cores in national ARIS supercomputer. 

We have also available PCs used for routine daily procedures like office work, transferring NMR spectra from the NMR spectrometers etc.