BioExcel was presented at this event in Belgrade, Serbia on 19th October 2016. The topic of the session was ‘VI-SEEM e-Infrastructure services, Molecular Dynamics Simulations of Biomolecules and Computer-Aided Drug Design’.

Aims of the session:

Objective: This interactive course will introduce participants to VI-SEEM e-Infrastructure services, and then focus 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.