Research !!!
Application of computational methods on the study of protein-ligand- and protein-protein interactions to gain insights into the mode of action of certain proteins. Various methods of computational chemistry will be applied to solve these questions (protein-ligand and protein-protein-docking, QSAR, molecular mechanics, molecular dynamics, quantum chemistry methods etc.). The aim of the project is to develop new efficient algorithms for predicting protein ligand complexes by computational studies.
Supervisor : Prof. Dr. Hans-Jörg Hofmann
My Developments :
Developed a fast flexible molecular docking tool "PSO@AUTODOCK" for virtual screening. It is based on Particle Swarm Optimization Algorithm and has been implemented in Autodock3.
For more informations about this tool, please have a look at following paper
Vigneshwaran Namasivayam, Robert Günther, PSO@Autodock3 : A fast flexible molecular docking program based on swarm intelligence, Chem Biol & Drug Des 2007 (70), 475-484. <PDF>
Patch for installing this PSO@Autodock are available hereLast Updated : January 5, 2008.
