A grid execution model for computational chemistry applications using the GC3Pie framework and the apppot VM environment

This paper describes and discusses the implementation, in a high-throughput computing setting, of a chemoinformatics tool oriented to quantum mechanics scattering calculations. The developed workflow tackles some technical problems, typical of some legacy applications, that cannot be solved with a static workflow specification and are therefore unsuitable for running on the most common workflow engines. The tool has been validated by re-running published calculations carried out using those same applications and procedures, and the outcomes have been discussed and compared with previous attempts at porting the same applications on computational grids.