Contains MD( Molecular Dynamics) simulations done as part of the course - Computing In Sciences 1 offered in Autumn 2018
Gaussian, NAMD and VMD softwares were used for the analysis.
Repo also contains the project on Comparison of Ethanol and Fomepizole for the treatment of Methanol Poisoning under Prof U Deva Priyakumar.
Calculated the binding energies of ligands (ethanol and fomepizole) with protein(ADH), using the MMPBSA (Molecular Mechanics Energies combined with Poisson Boltzmann Surface Area Continuum Solvation) techniques.
Using NAMD (Nanoscale Molecular Dynamics), modelled both Ethanol-ADH and Fomepizole-ADH systems by attaching the ligands in the active site of ADH. The system was solvated in water and binding energies were recomputed
Ppt with results is in the project folder