getting the most from biomolecular simulations: a practical workshop

CCPB recently ran a workshop with our colleagues at the University of Barcelona. This workshop was a 2 day masterclass on setting up biomolecular dynamics simulations and analysing the results obtained. The workshop took place at the University of Barcelona on 10-11th July 2008.

Day 1 covered setting up simulations of proteins and DNA including sessions on:

  * Quality of PDB structures - How to correct errors/problems;
  * Building DNA structures ab-initio;
  * Adding ions and solvent;
  * Setting forcefield details and equilibration procedure.

Day 2 covered the analysis/data mining of trajectories including sessions on:

  * Global descriptors - Quality control of MD trajectories;
  * Local descriptors for protein and DNA trajectories;
  * Dynamic descriptors and trajectory comparison.

For further information about the course and to download the course materials, please see: http://mmb.pcb.ub.es/md2008/md2008_workshop/program.htm.