MDAnalysis is one of the most widely-used Python libraries for the analysis of biomolecular simulations and structures, underpinning analysis workflows in academia and industry. In this talk, we will introduce MDAnalysis, showcase popular core features as well as exciting new developments in the recent 2.0 release, such as converters for the RDKit and OpenMM libraries, and workflows for parallel analysis. We will discuss future directions for improving and expanding the MDAnalysis ecosystem, with a focus on improved performance, interoperability, and enabling the development of downstream toolkits.
Lily is a PhD candidate at the Australian National University with Megan O’Mara. She focuses on molecular dynamics simulation of membranes, membrane proteins, and polymers, and developing tools for membrane analysis. She is currently on exchange at the University of California Irvine with David Mobley and the Open Force Field Consortium, researching charge models and metrics for polymer force fields. She is interested in open source software development and is a core developer of MDAnalysis.
Irfan works as a Postdoctoral Research Associate at the University of Oxford with Professor Philip C. Biggin. His research primarily uses molecular dynamics simulations to explore biomolecular systems, with a focus on protein-ligand interactions and carbohydrates. He has been a regular contributor to the MDAnalysis library since 2018 and is one of its core developers.
Oliver is an Associate Professor in the Department of Physics at Arizona State University. His research group uses and develops computational methods to better understand the molecular mechanisms of biological processes. Currently, a special focus is on the quantitative prediction of the function and activity of membrane proteins such as active transporters. He also has broad interests in computational methods and software development, such as the open-source libraries MDAnalysis, alchemlyb, and GromacsWrapper.
Register for webinar
Title: MDAnalysis; interoperable analysis of biomolecular simulations in Python
Date: October 12th, 2021
Time: 16:00 CEST
Slides URL: https://zenodo.org/record/5591802#.YYKwpXmnyAk
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