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Abstract

BioExcel Building Blocks (BioBB) is a collection of interoperable building blocks built as portable wrappers on top of common biomolecular simulation tools (see BioExcel webinar #48). The interoperable building blocks can be easily joined together assembling complex computational biomolecular workflows, and can be shared thanks to its integration with the Conda Packaging system, ensuring reproducibility. This webinar will present two different ways of using the BioBB library/workflows remotely:

Molecular Dynamics setup, docking, structure modeling, free energy simulations and flexibility analyses are examples of functionalities included in the tools presented, all of them accessible through common web browsers and REST API calls, voiding the need for tools installation (remote access).

Presenter

Adam Hospital is a Postdoctoral fellow at the Molecular Modeling and Bioinformatics Unit (MMB) – Institute for Research in Biomedicine in Barcelona (IRB-Barcelona) and research software engineer for the Spanish National Institute of Bioinformatics (INB, ELIXIR-ES). From a computer science background, he jumped to the bioinformatics world and got trapped by the fascinating field of structural bioinformatics. He has been involved in scientific projects at IRB and at the Barcelona Supercomputing Center (BSC), and he is currently leading the workflows team in the BioExcel CoE. While working as a bioinformatician, he obtained his PhD in Biotechnology from the University of Barcelona with his thesis “High Throughput Computational Studies of Macromolecular Structure Flexibility”. He has developed and coordinated a set of public web servers and databases related to macromolecular structure flexibility, included in the INB integrated platform for macromolecular flexibility.