Virtual laboratory MolDynGrid has been established for computational researches in
structural biology and bioinformatics, especially for molecular dynamics (MD) simulations of
biological macromolecules and their complexes. Biomolecular simulation usually requires a
very high processing power and huge storage space for MD trajectories. In this study we
describe the development of virtual laboratory infrastructure to run massive MD simulations
on a Grid infrastructure in a distributed manner. The aim of MolDynGrid development was to …