Output details
11 - Computer Science and Informatics
University of Westminster
Parameter sweep workflows for modelling carbohydrate recognition
<02> Originality: A high level user environment is designed, implemented and evaluated to model receptor/ligand interaction including several molecular docking and dynamics phases in the form of complex workflows.
Significance: The designed and implemented environment enables bio-scientists to execute complex workflows in an automated way from a high-level user friendly interface. This opens the way for completely new types of experiments for a large number of scientists who were locked out of using grid computing solutions due to the involved complexity.
Rigour: The usability and performance of the systems has been evaluated via several complex use-cases.