Output details

Application repository and science gateway for running molecular docking and dynamics simulations

<02>Originality: A new in silico methodology for life science, based on gateways onto grids and clouds, avoids the need for scientists to have advanced computing knowledge by hiding technical details.

Significance: Molecular docking studies are important in molecular biology, eg. drug design. Computer simulation can help focus, steer or even replace expensive and laborious “wet” laboratory experiments, resulting not only in considerable resource savings but also increasing research throughput. Previous in silico methods required scientists to have sophisticated technical knowledge that discouraged take-up.

Rigour: A reference implementation for a particular biological scenario has demonstrated the feasibility of the approach.