Computational Scientist
Center for DNA Fingerprinting and Diagnostics
Jul 2014 - Jul 2015 (1 year 1 month)
AutoDock Vina is one of the (command-line) programs, that is being used for
protein-ligand docking analysis. Prior to my time here, the workflow involving
Vina was either to do the analysis for each protein-ligand pair separately,
in command line (for shorter number of ligands); or to rely on automation
methods that were unintuitive, and sometimes not so reliable. On top of creating an automation script in Python, for docking analysis on a large
number of ligands; I have created an intuitive graphical interface (aptly named VinaGUI), using Tkinter.
Having access to a CUDA machine, I've dabbled in the concepts of parallel
computing, and created a review guide, covering the basics of parallel
programming, and contrasting it with t