Webinar: BioSimSpace – filling the gaps between molecular simulation codes (2018-06-27)


BioExcel’s webinar series continue with a presentation by Chris Woods, Bristol

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Abstract

BioSimSpace (https://biosimspace.org) is a flagship software project from the CCP-BioSim (https://ccpbiosim.ac.uk) and HEC-BioSim (https://hecbiosim.ac.uk) biomolecular modelling communities. The project aims to make it easier for researchers to develop, share and re-use biomolecular simulation workflow nodes. The software problem in our community is that we have lots of different pieces of software that are all incompatible and are not interoperable. This forces the community to hand-write small scripts for converting between different file formats, or to generate different software input files. The resulting scripts are specific for the software and task performed, leading to the community generating lots of bespoke and brittle workflows. BioSimSpace solves this problem by providing an interoperability layer between the major molecular simulation packages. In effect, BioSimSpace provides the shims that fill in the gaps between codes. BioSimSpace python scripts can be run from the command line, used as workflow nodes in packages such as Knime, or run on the cloud as Jupyter notebooks. In this talk, we will show how BioSimSpace has been implemented, will talk about its capabilities and our future plans, and will demonstrate some BioSimSpace workflow nodes running on the cloud.

Presenter

Christopher Woods, University of Bristol

Christopher Woods manages the Research Software Engineering (RSE) Group at the University of Bristol. He is an EPSRC RSE Fellow and Joint-Chair of the UK RSE Association. He obtained his undergraduate and postgraduate degrees in Chemistry from the University of Southampton, working with Prof Jonathan Essex, before moving to the University of Bristol as a chemist developing novel software and algorithms for modelling biological molecules. In 2016 he started the University of Bristol’s RSE Group within the Advanced Computing Research Centre.

Website: https://chryswoods.com
ORCID: https://orcid.org/0000-0001-6563-9903
Twitter: @chryswoods, @biosimspace / #biosimspace

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Title: BioSimSpace – filling the gaps between molecular simulation codes

Date: 27th June, 2018
Time: 15:00 BST / 16:00 CEST

Registration URL: https://attendee.gotowebinar.com/register/4824025194888211970

Webinar ID: 705-845-939

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