VEGA ZZ is a software developed to perform the most common procedures required by molecular modelling studies in fast and easy way. During the workshop, the main features implemented in this program will be explained considering the possible application fields in the drug discovery process. The workshop consists in two sessions: an introductory lecture in which the main topics about the VEGA ZZ use will be exposed and a tutorial in which all attendees can apply the theory to practical cases.
Introductory lecture (10:30 - 12:30)
Visualization modes and atom selections, measure of geometric properties, 2D and 3D molecular editors, use of the solvent clusters, counterion placement, file format conversion, management of molecule databases, analysis and visualization of the surface properties, molecular similarity, analysis of the protein structure, molecular mechanics calculations (energy minimization, conformational search and molecular dynamics).
Practical session (14:30 -17:30)
The main topics that will be applied in the practical session are: molecule editing, structure optimization, conformational search, molecular dynamics and result analysis, surface analysis, structure-based virtual screening.
Workshop poster (PDF version)
Slides of the introductory lecture (PowerPoint zipped version)
Slides of the practical session (PDF version)
Files and molecules for the practical session (Zip version)