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Introduction

The BioExcel Building Blocks Workflows website is a web-based graphical user interface offering access to a collection of transversal pre-configured biomolecular simulation workflows assembled with the BioExcel Building Blocks library. Available workflows include Molecular Dynamics setup, protein-ligand docking, trajectory analyses or small molecule parameterization. Workflows can be launched in the platform or downloaded to be run in the users' own premises. When available, remote launching of long executions to HPC machines will be offered, only requiring SSH keys configuration. The web-based graphical user interface offers a high level of interactivity, with integration with the NGL viewer to visualize and check 3D structures, MDsrv to visualize MD trajectories, and Plotly to explore 2D plots. The server requires no login, but is recommended to store the list of users' projects and manage sensitive information such as remote HPC computer keys. Private projects can be made public and shared with colleagues with a simple URL. BioExcel Building Blocks Workflows will help biomolecular simulation users with the most common and repetitive processes by means of a very intuitive and interactive graphical user interface.

The image below describes the technical schema for the BioExcel Building Blocks Workflows website: