Thomas Steinke

TL;DR: This case study demonstrates the ability of an easy orchestration of complex biological workflows based on Web services as building blocks and Triana as workflow engine.

TL;DR: In this article, the structures and interaction energies of guanine and uracil quartets have been determined by B3lyP hybrid density functional calculations, which are suitable for hydrogen-bonded biological systems.

TL;DR: This paper proposes a strictly web-portal-based access to grid resources for end-users, with user-guiding, application specific, graphical interfaces, and different levels of authorization are implemented, from fully authorized users to guests without certificate authentication, under consideration of different aspects of security.

TL;DR: The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels and the usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations.

TL;DR: GANGSTA is able to detect structural similarity of protein folds that are assigned to different superfamilies but nevertheless possess similar structures and perform related functions, even if these proteins differ in SSE connectivity.