WeNMR: Structural Biology on the Grid

TLDR

The WeNMR project is a European Union funded initiative that streamlines and automates the analysis of NMR and SAXS imaging data to produce atomic‑resolution molecular structures, addressing the need for specialized software, expertise, and computational resources. The consortium established standard computational workflows and web services to make NMR and SAXS more accessible to life‑science researchers while allowing flexible, specialized analyses. These services are deployed on a Grid computing infrastructure using a novel, job‑type‑agnostic submission and handling mechanism. To date, WeNMR has released several widely used structural biology programs via web portals, attracted over 450 users, and became the largest life‑science VO and the first Virtual Research Community recognized by the European Grid Infrastructure.

Abstract

The WeNMR ( http://www.wenmr.eu ) project is a European Union funded international effort to streamline and automate analysis of Nuclear Magnetic Resonance (NMR) and Small Angle X-Ray scattering (SAXS) imaging data for atomic and near-atomic resolution molecular structures. Conventional calculation of structure requires the use of various software packages, considerable user expertise and ample computational resources. To facilitate the use of NMR spectroscopy and SAXS in life sciences the WeNMR consortium has established standard computational workflows and services through easy-to-use web interfaces, while still retaining sufficient flexibility to handle more specific requests. Thus far, a number of programs often used in structural biology have been made available through application portals. The implementation of these services, in particular the distribution of calculations to a Grid computing infrastructure, involves a novel mechanism for submission and handling of jobs that is independent of the type of job being run. With over 450 registered users (September 2012), WeNMR is currently the largest Virtual Organization (VO) in life sciences. With its large and worldwide user community, WeNMR has become the first Virtual Research Community officially recognized by the European Grid Infrastructure (EGI).