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.
- Introduce VI-SEEM data and computational services, and their access methods.
- Hands-on training in classical Molecular Dynamics (MD) simulations by examining the protein lysozyme of the NAMD program. Introduction to GROMACS.
- 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.