The VI-SEEM Life Sciences regional training “VI-SEEM e-Infrastructure services, Molecular Dynamics Simulations of Biomolecules and Computer-Aided Drug Design” was held on 19-21 October 2016 in Belgrade.
Objective: This interactive course introduced participants to VI-SEEM e-Infrastructure services, and then focused on the principles and applications of biomolecular modeling, and pinpoint how biomolecular problems, such as drug design, are being currently addressed by computational techniques.
1. Introduce VI-SEEM data and computational services, and their access methods.
2. Hands-on training in classical Molecular Dynamics (MD) simulations by examining the protein lysozyme of the NAMD program. Introduction to GROMACS.
3. Computer-aided drug design with Schrodinger Suite and ChemBioServer. An introduction to virtual screening for computer-aided drug design and application with the Schrodinger Suite software. The generated virtual screening results are then post-processed (filtered) for toxicity, chemical similarity and validity of docking pose using the ChemBioServer software.
For more information: click here for the agenda and here for the logistics.